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 2kf6_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 3.998 4.120 -0.203 0.000 0.244 3 V C 0.000 175.971 176.094 -0.205 0.000 1.182 3 V CA 0.000 62.184 62.300 -0.193 0.000 1.235 3 V CB 0.000 31.744 31.823 -0.132 0.000 1.184 4 I N 3.090 123.509 120.570 -0.251 0.000 2.769 4 I HA 0.118 4.199 4.170 -0.148 0.000 0.298 4 I C -2.093 173.925 176.117 -0.164 0.000 1.128 4 I CA -0.760 60.428 61.300 -0.188 0.000 1.031 4 I CB 3.545 41.417 38.000 -0.213 0.000 1.235 4 I HN 0.090 8.543 8.210 -0.303 -0.425 0.423 5 N N -0.969 117.662 118.700 -0.116 0.000 2.471 5 N HA 0.143 4.876 4.740 -0.013 0.000 0.270 5 N C -1.832 173.593 175.510 -0.141 0.000 1.490 5 N CA -0.481 52.510 53.050 -0.099 0.000 0.850 5 N CB 0.859 39.271 38.487 -0.125 0.000 1.411 5 N HN 0.047 8.364 8.380 -0.104 0.000 0.488 6 T N -4.898 109.584 114.554 -0.119 0.000 2.856 6 T HA 0.585 4.758 4.350 -0.295 0.000 0.283 6 T C 0.585 175.209 174.700 -0.127 0.000 1.008 6 T CA -2.674 59.328 62.100 -0.163 0.000 0.997 6 T CB 3.227 72.073 68.868 -0.036 0.000 0.992 6 T HN -0.560 7.640 8.240 -0.065 0.000 0.454 7 F N 5.252 125.242 119.950 0.068 0.000 2.048 7 F HA -0.541 4.041 4.527 0.091 0.000 0.300 7 F C 1.594 177.442 175.800 0.079 0.000 1.221 7 F CA 4.830 62.876 58.000 0.076 0.000 1.214 7 F CB -1.383 37.653 39.000 0.060 0.000 0.941 7 F HN 0.715 8.705 8.300 -0.515 0.000 0.531 8 D N -2.370 118.217 120.400 0.311 0.000 2.133 8 D HA -0.343 4.404 4.640 0.177 0.000 0.192 8 D C 2.654 179.045 176.300 0.152 0.000 1.001 8 D CA 4.641 58.752 54.000 0.186 0.000 0.844 8 D CB -0.803 40.081 40.800 0.140 0.000 0.944 8 D HN 0.224 8.823 8.370 0.382 0.000 0.447 9 G N -0.375 108.503 108.800 0.130 0.000 2.491 9 G HA2 -0.288 3.746 3.960 0.124 0.000 0.218 9 G HA3 -0.288 3.720 3.960 0.079 0.000 0.218 9 G C 1.542 176.525 174.900 0.138 0.000 1.180 9 G CA 2.057 47.224 45.100 0.113 0.000 0.774 9 G HN -0.461 7.905 8.290 0.130 0.002 0.562 10 V N 2.823 122.800 119.914 0.106 0.000 2.358 10 V HA -0.521 3.647 4.120 0.080 0.000 0.246 10 V C 1.957 178.141 176.094 0.150 0.000 1.047 10 V CA 4.376 66.736 62.300 0.100 0.000 1.035 10 V CB -0.557 31.294 31.823 0.047 0.000 0.658 10 V HN 0.529 8.652 8.190 0.084 0.117 0.452 11 A N 1.230 124.148 122.820 0.164 0.000 1.865 11 A HA -0.453 3.981 4.320 0.189 0.000 0.217 11 A C 1.589 179.258 177.584 0.141 0.000 1.191 11 A CA 3.655 55.797 52.037 0.175 0.000 0.623 11 A CB -0.841 18.273 19.000 0.189 0.000 0.826 11 A HN 0.597 8.851 8.150 0.173 0.000 0.444 12 D N -0.240 120.241 120.400 0.134 0.000 2.116 12 D HA -0.324 4.339 4.640 0.039 0.000 0.193 12 D C 2.381 178.739 176.300 0.098 0.000 0.998 12 D CA 4.511 58.564 54.000 0.089 0.000 0.836 12 D CB -0.128 40.733 40.800 0.101 0.000 0.951 12 D HN 0.371 8.714 8.370 0.144 0.113 0.449 13 Y N 0.654 121.000 120.300 0.077 0.000 2.081 13 Y HA -0.455 4.326 4.550 0.384 0.000 0.280 13 Y C 1.893 177.833 175.900 0.066 0.000 1.163 13 Y CA 3.983 62.186 58.100 0.171 0.000 1.135 13 Y CB 0.190 38.712 38.460 0.103 0.000 0.970 13 Y HN -0.414 8.058 8.280 0.321 0.000 0.498 14 L N -2.096 119.216 121.223 0.148 0.000 2.044 14 L HA -0.517 3.785 4.340 -0.151 -0.052 0.205 14 L C 2.286 178.968 176.870 -0.314 0.000 1.075 14 L CA 3.277 58.051 54.840 -0.109 0.000 0.747 14 L CB -0.332 41.731 42.059 0.007 0.000 0.903 14 L HN 0.478 8.774 8.230 0.218 0.064 0.435 15 Q N -1.657 118.059 119.800 -0.140 0.000 2.291 15 Q HA -0.283 3.948 4.340 -0.182 0.000 0.206 15 Q C 2.050 177.882 176.000 -0.280 0.000 0.976 15 Q CA 3.003 58.721 55.803 -0.142 0.000 0.875 15 Q CB 0.043 28.775 28.738 -0.010 0.000 0.927 15 Q HN 0.848 8.987 8.270 -0.013 0.124 0.450 16 T N -1.471 112.826 114.554 -0.429 0.000 3.045 16 T HA -0.058 3.920 4.350 -0.620 0.000 0.239 16 T C 1.096 175.177 174.700 -1.031 0.000 1.008 16 T CA 2.593 64.247 62.100 -0.742 0.000 1.143 16 T CB 1.389 69.730 68.868 -0.877 0.000 0.894 16 T HN -0.023 7.897 8.240 -0.320 0.128 0.451 17 Y N -3.002 116.938 120.300 -0.600 0.000 2.458 17 Y HA 0.096 4.327 4.550 -0.531 0.000 0.254 17 Y C 0.383 175.998 175.900 -0.475 0.000 1.120 17 Y CA 1.021 58.771 58.100 -0.583 0.000 1.282 17 Y CB 0.373 38.408 38.460 -0.709 0.000 1.109 17 Y HN 0.350 8.179 8.280 -0.562 0.114 0.526 18 H N -5.466 113.283 119.070 -0.535 0.000 4.897 18 H HA -0.423 3.138 4.556 -1.864 -0.123 0.105 18 H C -0.458 174.767 175.328 -0.173 0.000 0.627 18 H CA 2.058 57.593 56.048 -0.854 0.000 1.200 18 H CB -2.232 27.207 29.762 -0.538 0.000 0.673 18 H HN 0.091 8.038 8.280 -0.381 0.105 0.577 19 K N 1.690 122.161 120.400 0.118 0.000 2.383 19 K HA -0.072 4.390 4.320 0.237 0.000 0.286 19 K C -0.263 176.510 176.600 0.288 0.000 1.051 19 K CA -0.567 55.847 56.287 0.212 0.000 0.974 19 K CB 0.164 32.766 32.500 0.170 0.000 0.968 19 K HN -0.153 7.959 8.250 0.047 0.166 0.475 20 L N 6.123 127.475 121.223 0.215 0.000 2.640 20 L HA -0.155 4.200 4.340 0.024 0.000 0.280 20 L C -1.585 175.373 176.870 0.147 0.000 1.229 20 L CA -0.854 54.056 54.840 0.116 0.000 0.919 20 L CB -0.148 41.952 42.059 0.069 0.000 1.168 20 L HN 0.260 8.620 8.230 0.217 0.000 0.496 21 P HA -0.182 3.566 4.420 -1.121 0.000 0.261 21 P C -1.299 175.938 177.300 -0.104 0.000 1.158 21 P CA 0.231 63.112 63.100 -0.366 0.000 0.758 21 P CB 0.308 31.863 31.700 -0.242 0.000 0.763 22 D N 4.109 124.404 120.400 -0.175 0.000 2.542 22 D HA -0.218 4.413 4.640 -0.014 0.000 0.242 22 D C -0.574 175.649 176.300 -0.128 0.000 1.207 22 D CA 1.206 55.159 54.000 -0.077 0.000 1.172 22 D CB -1.277 39.489 40.800 -0.057 0.000 1.126 22 D HN 0.316 8.502 8.370 -0.306 0.000 0.500 23 N N -3.673 114.949 118.700 -0.130 0.000 2.446 23 N HA -0.146 4.483 4.740 -0.185 0.000 0.205 23 N C -1.715 173.556 175.510 -0.398 0.000 1.393 23 N CA 0.398 53.295 53.050 -0.254 0.000 1.642 23 N CB 0.150 38.432 38.487 -0.341 0.000 1.081 23 N HN 0.352 8.681 8.380 -0.039 0.028 0.692 24 Y N 0.295 120.535 120.300 -0.100 0.000 2.567 24 Y HA 0.848 5.612 4.550 -0.130 -0.292 0.333 24 Y C -1.078 174.775 175.900 -0.079 0.000 1.106 24 Y CA -1.047 56.993 58.100 -0.099 0.000 1.157 24 Y CB 3.497 41.910 38.460 -0.077 0.000 1.277 24 Y HN -0.950 7.361 8.280 0.052 0.000 0.490 25 I N -6.570 114.076 120.570 0.127 0.000 2.918 25 I HA 0.353 4.560 4.170 0.062 0.000 0.301 25 I C -1.164 174.979 176.117 0.044 0.000 1.312 25 I CA -1.451 59.875 61.300 0.044 0.000 1.007 25 I CB 4.449 42.427 38.000 -0.037 0.000 1.281 25 I HN -0.545 7.862 8.210 0.196 -0.079 0.440 26 T N -0.637 113.948 114.554 0.053 0.000 2.898 26 T HA 0.099 4.492 4.350 0.071 0.000 0.301 26 T C 0.931 175.663 174.700 0.053 0.000 1.049 26 T CA -0.405 61.732 62.100 0.062 0.000 1.095 26 T CB 0.986 69.897 68.868 0.072 0.000 0.976 26 T HN 0.983 9.758 8.240 0.055 -0.503 0.539 27 K N 4.194 124.639 120.400 0.075 0.000 2.034 27 K HA -0.497 3.889 4.320 0.110 0.000 0.214 27 K C 1.903 178.604 176.600 0.167 0.000 1.051 27 K CA 5.177 61.547 56.287 0.138 0.000 0.931 27 K CB -0.364 32.241 32.500 0.176 0.000 0.715 27 K HN 0.953 9.719 8.250 0.078 -0.470 0.446 28 S N -1.171 114.604 115.700 0.126 0.000 2.377 28 S HA -0.434 4.107 4.470 0.117 0.000 0.224 28 S C 2.076 176.740 174.600 0.106 0.000 1.042 28 S CA 3.922 62.188 58.200 0.110 0.000 1.086 28 S CB -0.582 62.668 63.200 0.082 0.000 0.995 28 S HN 0.011 8.386 8.310 0.110 0.000 0.428 29 E N 1.262 121.511 120.200 0.082 0.000 2.033 29 E HA -0.439 3.950 4.350 0.064 0.000 0.199 29 E C 2.234 178.884 176.600 0.083 0.000 1.011 29 E CA 3.047 59.487 56.400 0.068 0.000 0.815 29 E CB -0.258 29.470 29.700 0.047 0.000 0.755 29 E HN -0.465 7.940 8.360 0.075 0.000 0.451 30 A N -1.121 121.743 122.820 0.075 0.000 1.873 30 A HA -0.425 3.915 4.320 0.034 0.000 0.218 30 A C 2.343 180.105 177.584 0.298 0.000 1.193 30 A CA 3.321 55.414 52.037 0.093 0.000 0.629 30 A CB -0.941 18.005 19.000 -0.091 0.000 0.826 30 A HN 0.220 8.400 8.150 0.050 0.000 0.447 31 Q N -0.387 119.622 119.800 0.348 0.000 2.050 31 Q HA -0.246 4.517 4.340 0.342 -0.218 0.202 31 Q C 3.559 179.656 176.000 0.161 0.000 0.980 31 Q CA 2.764 58.740 55.803 0.289 0.000 0.840 31 Q CB 0.213 29.079 28.738 0.214 0.000 0.898 31 Q HN 0.580 8.914 8.270 0.309 0.121 0.424 32 A N 0.052 122.947 122.820 0.125 0.000 1.969 32 A HA -0.148 4.214 4.320 0.070 0.000 0.218 32 A C 1.722 179.354 177.584 0.081 0.000 1.169 32 A CA 2.476 54.563 52.037 0.084 0.000 0.635 32 A CB -0.436 18.605 19.000 0.068 0.000 0.810 32 A HN 0.603 8.705 8.150 0.130 0.127 0.445 33 L N -5.138 116.142 121.223 0.095 0.000 2.362 33 L HA -0.257 4.120 4.340 0.061 0.000 0.219 33 L C 0.678 177.604 176.870 0.093 0.000 1.134 33 L CA 1.459 56.347 54.840 0.080 0.000 0.807 33 L CB 0.285 42.386 42.059 0.070 0.000 0.927 33 L HN 0.257 8.342 8.230 0.111 0.211 0.447 34 G N -4.781 104.093 108.800 0.123 0.000 2.370 34 G HA2 -0.250 3.758 3.960 0.080 0.000 0.174 34 G HA3 -0.250 3.768 3.960 0.098 0.000 0.174 34 G C -1.289 173.713 174.900 0.170 0.000 1.002 34 G CA -0.824 44.344 45.100 0.112 0.000 0.730 34 G HN -0.691 7.513 8.290 0.144 0.172 0.497 35 W N 4.038 125.347 121.300 0.015 0.000 2.591 35 W HA -0.199 4.583 4.660 0.020 -0.110 0.330 35 W C -1.618 174.924 176.519 0.038 0.000 1.435 35 W CA 0.457 57.812 57.345 0.017 0.000 1.350 35 W CB -0.442 29.012 29.460 -0.010 0.000 1.434 35 W HN 0.187 8.479 8.180 0.325 0.083 0.553 36 V N 9.860 129.583 119.914 -0.317 0.000 2.680 36 V HA 0.156 4.029 4.120 -0.413 0.000 0.309 36 V C -0.281 175.543 176.094 -0.450 0.000 1.052 36 V CA -1.708 60.368 62.300 -0.374 0.000 0.908 36 V CB 3.312 35.053 31.823 -0.137 0.000 1.001 36 V HN 0.471 8.947 8.190 -0.096 -0.343 0.431 37 A N 7.842 130.406 122.820 -0.426 0.000 1.877 37 A HA -0.211 3.993 4.320 -0.194 0.000 0.216 37 A C 1.133 178.645 177.584 -0.121 0.000 1.186 37 A CA 3.540 55.431 52.037 -0.242 0.000 0.620 37 A CB -0.473 18.413 19.000 -0.190 0.000 0.822 37 A HN 0.583 8.486 8.150 -0.410 0.000 0.443 38 S N -1.875 113.759 115.700 -0.110 0.000 3.227 38 S HA -0.020 4.403 4.470 -0.079 0.000 0.249 38 S C -0.542 174.034 174.600 -0.041 0.000 1.322 38 S CA 0.868 59.025 58.200 -0.072 0.000 1.253 38 S CB -1.507 61.657 63.200 -0.060 0.000 1.076 38 S HN -0.027 8.207 8.310 -0.127 0.000 0.471 39 K N 0.721 121.113 120.400 -0.015 0.000 2.813 39 K HA -0.039 4.301 4.320 0.034 0.000 0.172 39 K C 0.123 176.809 176.600 0.142 0.000 2.133 39 K CA 0.682 56.995 56.287 0.043 0.000 1.411 39 K CB 0.810 33.331 32.500 0.035 0.000 2.404 39 K HN 0.017 8.138 8.250 -0.019 0.116 0.565 40 G N 1.659 110.594 108.800 0.225 0.000 2.179 40 G HA2 -0.434 3.985 3.960 0.766 0.000 0.257 40 G HA3 -0.434 3.942 3.960 0.694 0.000 0.257 40 G C -0.701 174.467 174.900 0.447 0.000 1.010 40 G CA 0.718 46.152 45.100 0.556 0.000 0.736 40 G HN 0.522 8.756 8.290 0.094 0.113 0.513 41 N N -1.961 116.934 118.700 0.325 0.000 2.412 41 N HA -0.332 4.608 4.740 0.203 -0.078 0.258 41 N C -1.709 173.966 175.510 0.274 0.000 1.236 41 N CA 0.484 53.685 53.050 0.251 0.000 0.882 41 N CB 0.134 38.730 38.487 0.181 0.000 1.066 41 N HN -0.567 7.927 8.380 0.249 0.035 0.465 42 L N 2.478 123.808 121.223 0.180 0.000 1.382 42 L HA 0.027 4.395 4.340 0.047 0.000 0.119 42 L C -0.393 176.542 176.870 0.107 0.000 1.393 42 L CA 2.481 57.376 54.840 0.091 0.000 1.170 42 L CB 0.823 42.881 42.059 -0.002 0.000 2.429 42 L HN 0.461 9.035 8.230 0.170 -0.241 0.470 43 A N 0.228 123.145 122.820 0.162 0.000 2.032 43 A HA -0.368 4.143 4.320 0.117 -0.121 0.221 43 A C 1.060 178.684 177.584 0.067 0.000 1.165 43 A CA 3.228 55.334 52.037 0.114 0.000 0.645 43 A CB -0.772 18.284 19.000 0.095 0.000 0.807 43 A HN 0.452 8.726 8.150 0.207 0.000 0.453 44 D N -2.100 118.343 120.400 0.072 0.000 2.113 44 D HA -0.305 4.359 4.640 0.040 0.000 0.206 44 D C 1.405 177.729 176.300 0.040 0.000 0.979 44 D CA 1.635 55.666 54.000 0.051 0.000 0.862 44 D CB -0.737 40.099 40.800 0.059 0.000 1.013 44 D HN -0.070 8.319 8.370 0.094 0.037 0.455 45 V N -5.694 114.248 119.914 0.046 0.000 2.626 45 V HA -0.134 4.002 4.120 0.028 0.000 0.252 45 V C -0.189 175.915 176.094 0.015 0.000 1.067 45 V CA 1.412 63.731 62.300 0.032 0.000 1.081 45 V CB 0.185 32.033 31.823 0.042 0.000 0.686 45 V HN -0.639 7.588 8.190 0.062 0.000 0.468 46 A N -0.202 122.627 122.820 0.016 0.000 3.127 46 A HA 0.478 4.792 4.320 -0.010 0.000 0.319 46 A C -2.989 174.608 177.584 0.022 0.000 1.104 46 A CA -2.091 49.944 52.037 -0.003 0.000 0.802 46 A CB 0.806 19.782 19.000 -0.040 0.000 1.193 46 A HN 0.301 8.332 8.150 0.033 0.138 0.479 47 P HA -0.166 4.309 4.420 0.029 -0.037 0.248 47 P C -0.637 176.660 177.300 -0.005 0.000 1.553 47 P CA 0.287 63.394 63.100 0.012 0.000 0.901 47 P CB -2.056 29.641 31.700 -0.004 0.000 1.816 48 G N -1.523 107.298 108.800 0.034 0.000 2.500 48 G HA2 -0.195 3.991 3.960 -0.032 0.000 0.227 48 G HA3 -0.195 3.735 3.960 -0.050 0.000 0.227 48 G C -1.561 173.346 174.900 0.013 0.000 1.157 48 G CA -0.016 45.084 45.100 0.000 0.000 0.945 48 G HN 0.387 8.651 8.290 0.094 0.082 0.518 49 K N -0.179 120.263 120.400 0.071 0.000 2.318 49 K HA 0.320 4.527 4.320 -0.187 0.000 0.249 49 K C -1.938 174.506 176.600 -0.259 0.000 0.942 49 K CA -1.269 54.942 56.287 -0.127 0.000 0.808 49 K CB 3.489 35.894 32.500 -0.159 0.000 1.189 49 K HN -0.657 7.711 8.250 0.197 0.000 0.428 50 S N 3.550 118.973 115.700 -0.461 0.000 2.502 50 S HA 0.305 4.346 4.470 -0.716 0.000 0.304 50 S C -1.225 173.130 174.600 -0.408 0.000 1.097 50 S CA -1.137 56.735 58.200 -0.547 0.000 1.045 50 S CB 2.212 65.131 63.200 -0.468 0.000 1.019 50 S HN 0.288 8.256 8.310 -0.569 0.000 0.481 51 I N 2.864 123.198 120.570 -0.393 0.000 2.938 51 I HA -0.217 3.835 4.170 -0.197 0.000 0.285 51 I C 0.375 176.572 176.117 0.134 0.000 1.182 51 I CA -0.506 60.659 61.300 -0.226 0.000 1.388 51 I CB -0.535 37.162 38.000 -0.505 0.000 1.390 51 I HN 0.703 8.551 8.210 -0.603 0.000 0.600 52 G N 0.966 109.849 108.800 0.137 0.000 2.329 52 G HA2 -0.066 4.137 3.960 0.069 0.000 0.308 52 G HA3 -0.066 3.888 3.960 -0.009 0.000 0.308 52 G C -1.957 172.983 174.900 0.067 0.000 1.587 52 G CA 0.419 45.571 45.100 0.087 0.000 0.978 52 G HN 0.699 8.919 8.290 0.056 0.103 0.685 53 G N 0.265 109.117 108.800 0.087 0.000 2.151 53 G HA2 -0.264 3.831 3.960 0.226 0.000 0.140 53 G HA3 -0.264 3.765 3.960 0.117 0.000 0.140 53 G C -0.844 174.141 174.900 0.142 0.000 1.020 53 G CA -0.186 45.000 45.100 0.144 0.000 0.688 53 G HN -0.091 8.270 8.290 0.118 0.000 0.500 54 D N 0.207 120.681 120.400 0.122 0.000 2.398 54 D HA 0.088 4.785 4.640 0.096 0.000 0.264 54 D C -0.861 175.498 176.300 0.097 0.000 1.263 54 D CA -0.048 54.013 54.000 0.102 0.000 1.037 54 D CB 1.010 41.864 40.800 0.091 0.000 1.101 54 D HN -0.455 7.989 8.370 0.122 0.000 0.551 55 I N -2.214 118.419 120.570 0.105 0.000 2.582 55 I HA 0.022 4.222 4.170 0.050 0.000 0.292 55 I C -1.376 174.862 176.117 0.202 0.000 1.066 55 I CA -1.081 60.273 61.300 0.091 0.000 1.053 55 I CB 1.868 39.895 38.000 0.044 0.000 1.241 55 I HN -0.095 8.185 8.210 0.117 0.000 0.421 56 F N 7.080 127.008 119.950 -0.036 0.000 2.619 56 F HA 0.259 4.773 4.527 -0.022 0.000 0.308 56 F C -1.006 174.791 175.800 -0.005 0.000 1.097 56 F CA -0.941 57.049 58.000 -0.016 0.000 0.953 56 F CB 3.360 42.357 39.000 -0.005 0.000 1.287 56 F HN 0.206 8.585 8.300 0.132 0.000 0.446 57 S N 4.868 120.240 115.700 -0.547 0.000 2.503 57 S HA 0.028 4.414 4.470 -0.140 0.000 0.217 57 S C 0.179 174.723 174.600 -0.094 0.000 0.999 57 S CA 1.210 59.243 58.200 -0.277 0.000 0.914 57 S CB 0.682 63.680 63.200 -0.337 0.000 0.782 57 S HN 0.566 8.102 8.310 -1.289 0.000 0.520 58 N N -0.924 117.748 118.700 -0.048 0.000 2.776 58 N HA -0.331 4.697 4.740 0.480 0.000 0.250 58 N C 0.472 176.005 175.510 0.038 0.000 1.112 58 N CA 0.908 54.091 53.050 0.222 0.000 0.733 58 N CB -1.155 37.501 38.487 0.282 0.000 1.097 58 N HN 0.253 8.301 8.380 -0.554 0.000 0.558 59 R N -2.250 118.204 120.500 -0.078 0.000 2.127 59 R HA -0.391 3.915 4.340 -0.056 0.000 0.238 59 R C 0.860 177.145 176.300 -0.025 0.000 1.134 59 R CA 2.880 58.941 56.100 -0.066 0.000 0.975 59 R CB -0.093 30.141 30.300 -0.110 0.000 0.865 59 R HN 0.123 8.224 8.270 -0.236 0.027 0.447 60 E N -4.296 115.918 120.200 0.023 0.000 2.463 60 E HA -0.167 4.179 4.350 -0.007 0.000 0.201 60 E C 0.260 176.828 176.600 -0.053 0.000 1.045 60 E CA 0.352 56.755 56.400 0.005 0.000 0.872 60 E CB -0.876 28.852 29.700 0.045 0.000 0.797 60 E HN -0.173 8.217 8.360 0.088 0.023 0.538 61 G N -0.935 107.826 108.800 -0.065 0.000 2.295 61 G HA2 -0.291 3.639 3.960 -0.107 0.000 0.287 61 G HA3 -0.291 3.614 3.960 -0.092 0.000 0.287 61 G C 0.104 174.875 174.900 -0.215 0.000 1.055 61 G CA 0.836 45.866 45.100 -0.116 0.000 0.922 61 G HN 0.065 8.109 8.290 -0.030 0.229 0.503 62 K N -1.795 118.418 120.400 -0.310 0.000 2.379 62 K HA -0.045 4.026 4.320 -0.416 0.000 0.194 62 K C -0.638 175.503 176.600 -0.765 0.000 1.031 62 K CA 0.238 56.222 56.287 -0.505 0.000 1.037 62 K CB 1.069 33.237 32.500 -0.554 0.000 0.824 62 K HN 0.058 8.413 8.250 -0.254 -0.258 0.516 63 L N -1.980 118.772 121.223 -0.785 0.000 2.341 63 L HA 0.378 4.084 4.340 -1.056 0.000 0.254 63 L C -2.415 174.084 176.870 -0.617 0.000 1.040 63 L CA -3.456 50.706 54.840 -1.131 0.000 0.837 63 L CB 0.658 41.345 42.059 -2.287 0.000 1.425 63 L HN -0.851 7.171 8.230 -0.597 -0.150 0.414 64 P HA -0.078 4.326 4.420 -0.027 0.000 0.264 64 P C -1.039 176.451 177.300 0.317 0.000 1.179 64 P CA 0.476 63.614 63.100 0.062 0.000 0.763 64 P CB 0.595 32.420 31.700 0.209 0.000 0.806 65 G N 0.960 109.851 108.800 0.151 0.000 3.176 65 G HA2 0.403 4.481 3.960 0.197 0.000 0.272 65 G HA3 0.403 4.412 3.960 0.082 0.000 0.272 65 G C -2.311 172.623 174.900 0.056 0.000 1.349 65 G CA -1.716 43.460 45.100 0.127 0.000 0.953 65 G HN 0.256 8.595 8.290 0.081 0.000 0.559 66 K N -3.374 117.039 120.400 0.021 0.000 4.234 66 K HA 0.036 4.359 4.320 0.005 0.000 0.555 66 K C -1.697 174.894 176.600 -0.015 0.000 0.929 66 K CA -0.079 56.208 56.287 0.000 0.000 0.851 66 K CB 0.453 32.947 32.500 -0.010 0.000 1.633 66 K HN -0.152 8.109 8.250 0.019 0.000 0.709 67 S N 1.130 116.816 115.700 -0.023 0.000 3.065 67 S HA -0.043 4.412 4.470 -0.026 0.000 0.311 67 S C 0.566 175.140 174.600 -0.044 0.000 1.204 67 S CA 0.033 58.216 58.200 -0.029 0.000 1.040 67 S CB -1.618 61.566 63.200 -0.027 0.000 1.436 67 S HN 0.109 8.406 8.310 -0.022 0.000 0.532 68 G N 4.537 113.309 108.800 -0.046 0.000 3.129 68 G HA2 -0.338 3.584 3.960 -0.063 0.000 0.385 68 G HA3 -0.338 3.581 3.960 -0.068 0.000 0.385 68 G C -2.184 172.664 174.900 -0.086 0.000 1.046 68 G CA 0.080 45.141 45.100 -0.065 0.000 0.933 68 G HN -0.022 8.230 8.290 -0.037 0.016 0.424 69 R N 3.956 124.408 120.500 -0.081 0.000 2.670 69 R HA 0.475 4.700 4.340 -0.193 0.000 0.289 69 R C -1.352 174.847 176.300 -0.169 0.000 0.965 69 R CA -1.712 54.308 56.100 -0.133 0.000 0.899 69 R CB 3.921 34.199 30.300 -0.037 0.000 1.173 69 R HN -0.076 8.160 8.270 -0.055 0.000 0.456 70 T N 2.427 116.781 114.554 -0.333 0.000 2.794 70 T HA 0.449 4.692 4.350 -0.178 0.000 0.280 70 T C -1.252 173.140 174.700 -0.512 0.000 0.987 70 T CA -0.877 61.032 62.100 -0.318 0.000 0.993 70 T CB 1.663 70.328 68.868 -0.337 0.000 0.939 70 T HN 0.278 8.264 8.240 -0.423 0.000 0.449 71 W N 5.343 126.543 121.300 -0.165 0.000 2.819 71 W HA 0.287 4.770 4.660 -0.296 0.000 0.337 71 W C -2.049 174.327 176.519 -0.238 0.000 1.077 71 W CA -1.010 56.216 57.345 -0.198 0.000 1.226 71 W CB 4.254 33.669 29.460 -0.075 0.000 1.419 71 W HN 1.102 9.212 8.180 0.061 0.107 0.502 72 R N -1.162 119.223 120.500 -0.191 0.000 2.698 72 R HA 0.352 4.673 4.340 -0.031 0.000 0.275 72 R C -2.478 173.756 176.300 -0.111 0.000 1.001 72 R CA -1.246 54.682 56.100 -0.287 0.000 0.896 72 R CB 3.895 33.832 30.300 -0.604 0.000 1.218 72 R HN 0.745 8.863 8.270 -0.255 0.000 0.462 73 E N 1.154 121.437 120.200 0.139 0.000 2.303 73 E HA 0.919 5.600 4.350 0.365 -0.112 0.254 73 E C -1.688 175.072 176.600 0.267 0.000 0.979 73 E CA -2.294 54.266 56.400 0.267 0.000 0.843 73 E CB 3.747 33.549 29.700 0.170 0.000 1.245 73 E HN 0.299 8.720 8.360 0.102 0.000 0.413 74 A N -3.504 119.425 122.820 0.183 0.000 2.555 74 A HA 0.247 4.539 4.320 -0.047 0.000 0.297 74 A C -2.489 175.148 177.584 0.089 0.000 1.060 74 A CA -0.349 51.661 52.037 -0.045 0.000 0.710 74 A CB 3.346 22.043 19.000 -0.505 0.000 1.282 74 A HN 0.100 8.398 8.150 0.246 0.000 0.399 75 D N 1.808 122.325 120.400 0.194 0.000 2.382 75 D HA 0.107 4.782 4.640 0.060 0.000 0.240 75 D C -0.981 175.372 176.300 0.089 0.000 1.146 75 D CA 1.924 55.990 54.000 0.110 0.000 0.897 75 D CB 1.650 42.439 40.800 -0.017 0.000 1.197 75 D HN 0.555 8.978 8.370 0.275 0.112 0.432 76 I N -0.722 119.813 120.570 -0.057 0.000 2.865 76 I HA 0.154 4.308 4.170 -0.181 -0.093 0.302 76 I C -1.524 174.489 176.117 -0.173 0.000 1.140 76 I CA -1.857 59.294 61.300 -0.249 0.000 1.021 76 I CB 3.935 41.471 38.000 -0.773 0.000 1.233 76 I HN -0.416 7.766 8.210 -0.047 0.000 0.427 77 N N -0.028 118.563 118.700 -0.183 0.000 2.708 77 N HA -0.455 4.229 4.740 -0.092 0.000 0.255 77 N C -2.174 173.337 175.510 0.002 0.000 1.046 77 N CA 1.588 54.588 53.050 -0.084 0.000 0.715 77 N CB -1.769 36.688 38.487 -0.050 0.000 0.895 77 N HN 0.767 8.888 8.380 -0.244 0.113 0.545 78 Y N -2.469 117.752 120.300 -0.133 0.000 2.524 78 Y HA 0.133 4.628 4.550 -0.090 0.000 0.344 78 Y C -1.420 174.410 175.900 -0.117 0.000 1.012 78 Y CA -0.764 57.263 58.100 -0.122 0.000 1.068 78 Y CB 2.673 41.034 38.460 -0.166 0.000 1.249 78 Y HN -0.546 7.745 8.280 0.019 0.000 0.468 79 T N 0.436 114.176 114.554 -1.356 0.000 3.431 79 T HA 0.067 4.089 4.350 -0.548 0.000 0.207 79 T C -1.178 172.812 174.700 -1.183 0.000 0.979 79 T CA -0.174 61.380 62.100 -0.910 0.000 1.141 79 T CB 1.871 70.452 68.868 -0.477 0.000 1.278 79 T HN 0.390 7.498 8.240 -1.886 0.000 0.334 80 S N 1.349 116.487 115.700 -0.936 0.000 2.609 80 S HA 0.164 4.533 4.470 -0.168 0.000 0.250 80 S C -0.601 173.942 174.600 -0.096 0.000 1.112 80 S CA -0.486 57.498 58.200 -0.359 0.000 1.102 80 S CB -0.384 62.724 63.200 -0.154 0.000 1.124 80 S HN -0.428 7.426 8.310 -0.760 0.000 0.460 81 G N 7.303 116.245 108.800 0.236 0.000 1.876 81 G HA2 -0.018 4.092 3.960 0.250 0.000 0.059 81 G HA3 -0.018 4.068 3.960 0.211 0.000 0.059 81 G C -2.410 172.802 174.900 0.520 0.000 0.755 81 G CA 0.492 45.774 45.100 0.303 0.000 1.092 81 G HN 0.652 9.304 8.290 0.603 0.000 0.322 82 F N 1.278 121.434 119.950 0.343 0.000 2.740 82 F HA 0.350 5.034 4.527 0.262 0.000 0.357 82 F C -1.423 174.556 175.800 0.299 0.000 1.141 82 F CA -1.908 56.262 58.000 0.283 0.000 1.044 82 F CB 3.284 42.396 39.000 0.188 0.000 1.430 82 F HN -0.194 8.386 8.300 0.467 0.000 0.518 83 R N -0.883 119.455 120.500 -0.270 0.000 2.615 83 R HA -0.022 4.321 4.340 0.004 0.000 0.178 83 R C -1.072 175.347 176.300 0.198 0.000 0.958 83 R CA -0.122 55.937 56.100 -0.069 0.000 1.275 83 R CB 0.399 30.534 30.300 -0.276 0.000 1.207 83 R HN 0.151 7.531 8.270 -1.484 0.000 0.535 84 N N -1.543 117.225 118.700 0.113 0.000 3.717 84 N HA -0.022 4.813 4.740 0.158 0.000 0.329 84 N C -1.206 174.319 175.510 0.025 0.000 1.191 84 N CA -0.103 53.012 53.050 0.108 0.000 0.622 84 N CB -0.071 38.470 38.487 0.089 0.000 3.606 84 N HN -0.204 8.194 8.380 0.029 0.000 0.456 85 S N -2.770 112.932 115.700 0.004 0.000 2.578 85 S HA 0.009 4.402 4.470 -0.129 0.000 0.228 85 S C -0.451 174.127 174.600 -0.037 0.000 1.022 85 S CA 0.516 58.682 58.200 -0.058 0.000 0.967 85 S CB 1.141 64.321 63.200 -0.033 0.000 0.914 85 S HN -0.046 8.283 8.310 0.032 0.000 0.515 86 D N 4.127 124.556 120.400 0.048 0.000 2.342 86 D HA -0.022 4.824 4.640 0.343 0.000 0.260 86 D C -1.487 174.896 176.300 0.138 0.000 1.278 86 D CA 1.340 55.465 54.000 0.209 0.000 0.910 86 D CB -0.354 40.550 40.800 0.174 0.000 1.079 86 D HN -0.097 8.464 8.370 0.042 -0.166 0.496 87 R N 2.478 123.115 120.500 0.229 0.000 2.621 87 R HA 0.514 4.925 4.340 0.119 0.000 0.284 87 R C -2.295 174.243 176.300 0.397 0.000 0.998 87 R CA -2.078 54.132 56.100 0.183 0.000 0.895 87 R CB 4.394 34.712 30.300 0.030 0.000 1.195 87 R HN 1.053 9.378 8.270 0.272 0.109 0.450 88 I N 2.627 123.413 120.570 0.361 0.000 2.525 88 I HA 0.511 5.113 4.170 0.544 -0.106 0.301 88 I C -2.977 173.396 176.117 0.426 0.000 0.992 88 I CA -2.062 59.509 61.300 0.452 0.000 1.162 88 I CB 3.575 41.804 38.000 0.381 0.000 1.332 88 I HN 0.544 8.893 8.210 0.231 0.000 0.458 89 L N 5.967 127.491 121.223 0.501 0.000 2.356 89 L HA 0.625 5.400 4.340 0.522 -0.122 0.277 89 L C -1.715 175.635 176.870 0.801 0.000 0.996 89 L CA -1.980 53.202 54.840 0.570 0.000 0.822 89 L CB 2.387 44.712 42.059 0.443 0.000 1.256 89 L HN 0.853 9.287 8.230 0.505 0.099 0.413 90 Y N 0.937 121.579 120.300 0.570 0.000 2.477 90 Y HA 1.016 6.102 4.550 0.483 -0.245 0.347 90 Y C -2.134 173.733 175.900 -0.055 0.000 0.981 90 Y CA -3.130 55.200 58.100 0.384 0.000 1.033 90 Y CB 2.704 41.338 38.460 0.291 0.000 1.245 90 Y HN 1.075 9.675 8.280 0.533 0.000 0.455 91 S N 1.745 116.989 115.700 -0.760 0.000 2.768 91 S HA 0.725 4.370 4.470 -1.552 -0.107 0.300 91 S C 1.788 175.799 174.600 -0.982 0.000 1.122 91 S CA -2.399 54.911 58.200 -1.485 0.000 0.995 91 S CB 3.004 64.840 63.200 -2.273 0.000 1.195 91 S HN 0.125 8.221 8.310 -0.357 0.000 0.547 92 S N 1.958 117.091 115.700 -0.945 0.000 2.359 92 S HA -0.374 3.540 4.470 -0.927 0.000 0.223 92 S C 0.781 174.794 174.600 -0.979 0.000 1.039 92 S CA 3.486 61.172 58.200 -0.857 0.000 1.042 92 S CB -0.296 62.560 63.200 -0.573 0.000 0.915 92 S HN 0.657 8.367 8.310 -0.999 0.000 0.439 93 D N -1.923 118.092 120.400 -0.642 0.000 2.392 93 D HA -0.170 4.283 4.640 -0.313 0.000 0.228 93 D C -0.115 176.076 176.300 -0.182 0.000 1.003 93 D CA 0.126 53.907 54.000 -0.366 0.000 0.917 93 D CB -1.523 39.161 40.800 -0.193 0.000 0.890 93 D HN 0.061 8.070 8.370 -0.601 0.000 0.532 94 W N -5.723 115.484 121.300 -0.155 0.000 2.829 94 W HA -0.520 4.228 4.660 0.040 -0.064 0.293 94 W C -0.745 175.809 176.519 0.058 0.000 1.133 94 W CA 0.428 57.754 57.345 -0.032 0.000 0.572 94 W CB -3.067 26.358 29.460 -0.059 0.000 2.175 94 W HN -0.204 7.251 8.180 -0.769 0.264 1.311 95 L N -1.408 119.913 121.223 0.163 0.000 2.462 95 L HA -0.117 4.413 4.340 0.316 0.000 0.272 95 L C -0.483 176.707 176.870 0.534 0.000 1.166 95 L CA 0.429 55.470 54.840 0.334 0.000 0.880 95 L CB -0.019 42.274 42.059 0.390 0.000 1.142 95 L HN -0.503 7.806 8.230 -0.068 -0.120 0.473 96 I N 2.558 123.431 120.570 0.504 0.000 2.441 96 I HA 0.683 5.523 4.170 0.731 -0.232 0.295 96 I C -0.938 175.461 176.117 0.470 0.000 0.994 96 I CA -1.093 60.545 61.300 0.563 0.000 1.144 96 I CB 2.357 40.592 38.000 0.392 0.000 1.314 96 I HN -0.279 8.139 8.210 0.348 0.000 0.445 97 Y N 6.432 126.955 120.300 0.370 0.000 2.570 97 Y HA 0.394 5.118 4.550 0.188 -0.062 0.345 97 Y C -1.949 174.074 175.900 0.205 0.000 1.014 97 Y CA -1.572 56.676 58.100 0.247 0.000 1.063 97 Y CB 4.905 43.502 38.460 0.227 0.000 1.272 97 Y HN 1.207 9.846 8.280 0.796 0.118 0.477 98 K N -0.045 120.465 120.400 0.182 0.000 2.371 98 K HA 0.750 5.286 4.320 0.177 -0.110 0.251 98 K C -1.841 174.687 176.600 -0.121 0.000 0.934 98 K CA -1.556 54.725 56.287 -0.010 0.000 0.798 98 K CB 3.978 36.208 32.500 -0.449 0.000 1.204 98 K HN 1.270 9.477 8.250 0.134 0.124 0.427 99 T N 3.637 118.101 114.554 -0.150 0.000 2.881 99 T HA 0.833 5.163 4.350 -0.289 -0.153 0.290 99 T C -0.580 174.025 174.700 -0.158 0.000 1.000 99 T CA -2.429 59.488 62.100 -0.305 0.000 0.978 99 T CB 2.046 70.469 68.868 -0.740 0.000 0.997 99 T HN 0.855 9.110 8.240 0.025 0.000 0.443 100 T N 4.637 119.102 114.554 -0.147 0.000 3.084 100 T HA 0.592 5.036 4.350 0.020 -0.082 0.270 100 T C -0.255 174.400 174.700 -0.075 0.000 1.008 100 T CA -1.074 60.992 62.100 -0.056 0.000 0.900 100 T CB 0.723 69.562 68.868 -0.049 0.000 1.084 100 T HN 0.897 9.033 8.240 -0.174 0.000 0.538 101 D N 1.557 121.885 120.400 -0.120 0.000 2.755 101 D HA 0.065 4.668 4.640 -0.061 0.000 0.257 101 D C -0.626 175.603 176.300 -0.118 0.000 1.291 101 D CA -1.955 51.991 54.000 -0.090 0.000 0.836 101 D CB -1.772 38.989 40.800 -0.065 0.000 1.059 101 D HN -0.622 7.584 8.370 -0.173 0.060 0.486 102 A N -1.106 121.594 122.820 -0.200 0.000 2.429 102 A HA -0.414 3.566 4.320 -0.566 0.000 0.290 102 A C -1.086 176.343 177.584 -0.258 0.000 1.439 102 A CA 0.991 52.826 52.037 -0.337 0.000 0.731 102 A CB -1.782 17.122 19.000 -0.160 0.000 1.138 102 A HN -0.700 7.264 8.150 -0.192 0.071 0.384 103 Y N -6.090 114.130 120.300 -0.133 0.000 3.234 103 Y HA -0.472 3.860 4.550 -0.363 0.000 0.207 103 Y C -0.618 175.240 175.900 -0.069 0.000 1.316 103 Y CA 0.920 58.935 58.100 -0.141 0.000 1.309 103 Y CB -3.133 35.355 38.460 0.046 0.000 1.408 103 Y HN -0.040 7.960 8.280 -0.467 0.000 0.544 104 Q N -2.874 116.862 119.800 -0.107 0.000 2.563 104 Q HA 0.194 4.656 4.340 0.203 0.000 0.186 104 Q C -0.032 176.018 176.000 0.082 0.000 0.805 104 Q CA 0.755 56.596 55.803 0.064 0.000 0.828 104 Q CB 2.700 31.447 28.738 0.014 0.000 1.157 104 Q HN -0.302 7.942 8.270 -0.297 -0.152 0.619 105 T N -0.753 113.759 114.554 -0.069 0.000 2.743 105 T HA 0.104 4.587 4.350 0.222 0.000 0.293 105 T C -0.771 173.876 174.700 -0.090 0.000 0.945 105 T CA -0.471 61.655 62.100 0.044 0.000 1.030 105 T CB 0.904 69.779 68.868 0.012 0.000 0.912 105 T HN 0.066 8.845 8.240 -0.120 -0.610 0.483 106 F N 6.569 126.533 119.950 0.023 0.000 2.359 106 F HA 0.318 5.030 4.527 0.072 -0.142 0.355 106 F C -0.043 175.841 175.800 0.140 0.000 1.132 106 F CA -1.668 56.370 58.000 0.063 0.000 1.246 106 F CB -1.007 37.986 39.000 -0.013 0.000 1.569 106 F HN 0.500 9.197 8.300 0.663 0.000 0.561 107 T N 4.852 119.510 114.554 0.173 0.000 2.907 107 T HA 0.034 4.482 4.350 0.162 0.000 0.298 107 T C -0.930 173.816 174.700 0.076 0.000 1.017 107 T CA 0.161 62.330 62.100 0.116 0.000 1.118 107 T CB 1.138 70.001 68.868 -0.008 0.000 0.948 107 T HN 0.173 8.442 8.240 0.048 0.000 0.531 108 K N 6.899 127.255 120.400 -0.073 0.000 2.270 108 K HA -0.117 3.378 4.320 -1.374 0.000 0.276 108 K C -0.269 176.115 176.600 -0.360 0.000 1.023 108 K CA 0.714 56.597 56.287 -0.673 0.000 0.955 108 K CB 0.466 32.547 32.500 -0.699 0.000 0.975 108 K HN 0.335 8.598 8.250 0.021 0.000 0.471 109 I N -0.390 119.971 120.570 -0.348 0.000 4.607 109 I HA 0.371 4.466 4.170 -0.124 0.000 0.324 109 I C -0.056 176.007 176.117 -0.089 0.000 1.279 109 I CA 0.177 61.392 61.300 -0.142 0.000 1.286 109 I CB 2.640 40.606 38.000 -0.056 0.000 1.265 109 I HN 0.333 8.235 8.210 -0.513 0.000 0.446 110 R N 0.000 120.438 120.500 -0.104 0.000 2.786 110 R HA 0.000 4.340 4.340 0.000 0.000 0.208 110 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 110 R CB 0.000 30.354 30.300 0.090 0.000 0.687 110 R HN 0.000 8.147 8.270 -0.205 0.000 0.535