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 1d8k_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALSGSSGYKF GVLAKIVNYM KTRHQRGDTH PLTLDEILDE TQHLDIGLKQ DATA SEQUENCE KQWLMTEALV NNPKIEVIDG KYAFKPKYNV R 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 A HA 0.000 4.321 4.320 0.002 0.000 0.244 1 A C 0.000 177.600 177.584 0.026 0.000 1.274 1 A CA 0.000 52.047 52.037 0.016 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 2 L N 0.368 121.596 121.223 0.008 0.000 2.017 2 L HA -0.177 4.177 4.340 0.023 0.000 0.208 2 L C 1.050 177.929 176.870 0.016 0.000 1.073 2 L CA 2.292 57.140 54.840 0.013 0.000 0.745 2 L CB 0.334 42.394 42.059 0.002 0.000 0.894 2 L HN 0.409 8.637 8.230 -0.004 0.000 0.432 3 S N -3.060 112.632 115.700 -0.013 0.000 2.500 3 S HA -0.174 4.286 4.470 -0.017 0.000 0.239 3 S C 1.718 176.303 174.600 -0.025 0.000 0.989 3 S CA 2.345 60.524 58.200 -0.036 0.000 0.951 3 S CB -0.549 62.598 63.200 -0.088 0.000 0.759 3 S HN 0.137 8.431 8.310 -0.026 0.000 0.523 4 G N -0.423 108.394 108.800 0.029 0.000 2.576 4 G HA2 -0.010 4.011 3.960 0.102 0.000 0.210 4 G HA3 -0.010 4.064 3.960 0.191 0.000 0.210 4 G C 1.317 176.371 174.900 0.257 0.000 1.143 4 G CA 0.800 45.983 45.100 0.138 0.000 0.819 4 G HN -0.530 7.575 8.290 0.032 0.204 0.534 5 S N 1.994 117.813 115.700 0.198 0.000 2.400 5 S HA -0.311 4.312 4.470 0.256 0.000 0.232 5 S C 1.995 176.688 174.600 0.154 0.000 1.025 5 S CA 2.689 60.998 58.200 0.182 0.000 0.993 5 S CB -0.092 63.161 63.200 0.088 0.000 0.808 5 S HN 0.046 8.357 8.310 0.131 0.077 0.478 6 S N 0.045 115.811 115.700 0.110 0.000 2.372 6 S HA -0.220 4.293 4.470 0.071 0.000 0.227 6 S C 1.209 175.866 174.600 0.095 0.000 1.044 6 S CA 2.031 60.281 58.200 0.084 0.000 1.050 6 S CB 0.456 63.692 63.200 0.060 0.000 0.901 6 S HN -0.597 7.753 8.310 0.094 0.017 0.447 7 G N -1.143 107.722 108.800 0.108 0.000 2.812 7 G HA2 -0.079 4.023 3.960 0.100 0.000 0.232 7 G HA3 -0.079 3.907 3.960 0.044 0.000 0.232 7 G C -1.481 173.423 174.900 0.005 0.000 2.283 7 G CA -0.593 44.547 45.100 0.066 0.000 0.929 7 G HN -0.729 7.639 8.290 0.130 0.000 0.471 8 Y N 0.185 120.390 120.300 -0.159 0.000 2.529 8 Y HA -0.085 4.356 4.550 -0.182 0.000 0.290 8 Y C -1.840 173.805 175.900 -0.424 0.000 1.177 8 Y CA 0.910 58.861 58.100 -0.248 0.000 1.305 8 Y CB 0.426 38.749 38.460 -0.228 0.000 1.047 8 Y HN -0.306 8.045 8.280 0.119 0.000 0.522 9 K N -5.185 114.848 120.400 -0.612 0.000 2.947 9 K HA -0.046 4.082 4.320 -0.557 -0.143 0.213 9 K C 0.593 177.003 176.600 -0.317 0.000 2.404 9 K CA 0.763 56.572 56.287 -0.798 0.000 1.481 9 K CB 0.518 32.082 32.500 -1.560 0.000 2.676 9 K HN -0.310 7.646 8.250 -0.365 0.076 0.516 10 F N -1.006 118.960 119.950 0.027 0.000 2.102 10 F HA -0.255 4.403 4.527 0.218 0.000 0.298 10 F C 2.215 178.080 175.800 0.109 0.000 1.105 10 F CA 3.619 61.691 58.000 0.120 0.000 1.239 10 F CB -0.720 38.324 39.000 0.074 0.000 0.991 10 F HN 0.284 7.789 8.300 -1.325 0.000 0.474 11 G N -1.532 107.394 108.800 0.210 0.000 2.446 11 G HA2 -0.365 3.693 3.960 0.164 0.000 0.217 11 G HA3 -0.365 3.654 3.960 0.098 0.000 0.217 11 G C 1.230 176.183 174.900 0.089 0.000 1.168 11 G CA 2.086 47.268 45.100 0.137 0.000 0.771 11 G HN 0.319 8.714 8.290 0.176 0.000 0.551 12 V N 3.266 123.171 119.914 -0.015 0.000 2.255 12 V HA -0.344 3.578 4.120 -0.329 0.000 0.247 12 V C 2.262 178.402 176.094 0.076 0.000 1.051 12 V CA 3.530 65.745 62.300 -0.141 0.000 1.018 12 V CB -0.553 31.123 31.823 -0.246 0.000 0.641 12 V HN -0.443 7.721 8.190 -0.044 0.000 0.445 13 L N -0.129 121.184 121.223 0.150 0.000 2.046 13 L HA -0.362 4.000 4.340 0.036 0.000 0.208 13 L C 1.576 178.533 176.870 0.144 0.000 1.077 13 L CA 3.156 58.071 54.840 0.126 0.000 0.747 13 L CB -0.953 41.230 42.059 0.206 0.000 0.896 13 L HN -0.072 8.286 8.230 0.214 0.000 0.432 14 A N -1.292 121.634 122.820 0.176 0.000 1.902 14 A HA -0.406 4.001 4.320 0.146 0.000 0.217 14 A C 1.871 179.551 177.584 0.160 0.000 1.181 14 A CA 3.429 55.561 52.037 0.159 0.000 0.623 14 A CB -0.980 18.114 19.000 0.158 0.000 0.818 14 A HN 0.525 8.688 8.150 0.200 0.107 0.443 15 K N -1.056 119.457 120.400 0.189 0.000 2.097 15 K HA -0.266 4.156 4.320 0.169 0.000 0.205 15 K C 2.294 179.029 176.600 0.226 0.000 1.050 15 K CA 3.024 59.438 56.287 0.212 0.000 0.938 15 K CB -0.047 32.633 32.500 0.301 0.000 0.718 15 K HN -0.288 8.078 8.250 0.193 0.000 0.442 16 I N 0.581 121.293 120.570 0.236 0.000 2.142 16 I HA -0.518 3.838 4.170 0.310 0.000 0.240 16 I C 1.560 177.807 176.117 0.217 0.000 1.078 16 I CA 4.496 65.943 61.300 0.244 0.000 1.343 16 I CB 0.045 38.145 38.000 0.167 0.000 1.046 16 I HN -0.060 8.210 8.210 0.231 0.078 0.405 17 V N 0.010 120.020 119.914 0.159 0.000 2.332 17 V HA -0.565 3.666 4.120 0.185 0.000 0.248 17 V C 1.906 178.082 176.094 0.137 0.000 1.055 17 V CA 4.578 66.975 62.300 0.162 0.000 1.038 17 V CB -0.841 31.067 31.823 0.141 0.000 0.651 17 V HN 0.410 8.686 8.190 0.143 0.000 0.450 18 N N 0.218 118.993 118.700 0.125 0.000 2.084 18 N HA -0.362 4.410 4.740 0.054 0.000 0.190 18 N C 1.708 177.241 175.510 0.039 0.000 1.030 18 N CA 3.885 56.983 53.050 0.080 0.000 0.849 18 N CB 0.319 38.866 38.487 0.101 0.000 1.012 18 N HN 0.075 8.436 8.380 0.145 0.106 0.423 19 Y N 2.182 122.479 120.300 -0.005 0.000 2.097 19 Y HA -0.396 4.133 4.550 -0.035 0.000 0.282 19 Y C 2.102 177.965 175.900 -0.061 0.000 1.152 19 Y CA 3.472 61.555 58.100 -0.029 0.000 1.136 19 Y CB -0.139 38.310 38.460 -0.018 0.000 0.975 19 Y HN 0.128 8.451 8.280 0.255 0.109 0.498 20 M N -1.476 117.795 119.600 -0.549 0.000 2.106 20 M HA -0.526 3.391 4.480 -0.938 0.000 0.259 20 M C 2.173 178.055 176.300 -0.696 0.000 1.068 20 M CA 2.427 57.370 55.300 -0.595 0.000 1.100 20 M CB -1.320 31.225 32.600 -0.092 0.000 1.351 20 M HN 0.430 8.666 8.290 -0.090 0.000 0.404 21 K N 0.542 120.476 120.400 -0.777 0.000 1.978 21 K HA -0.457 2.009 4.320 -3.090 0.000 0.214 21 K C 2.319 178.518 176.600 -0.669 0.000 1.049 21 K CA 4.069 59.571 56.287 -1.308 0.000 0.939 21 K CB -0.148 32.007 32.500 -0.574 0.000 0.721 21 K HN 0.270 8.294 8.250 -0.374 0.002 0.441 22 T N 1.577 115.920 114.554 -0.351 0.000 2.699 22 T HA -0.406 3.853 4.350 -0.152 0.000 0.268 22 T C 2.348 176.933 174.700 -0.193 0.000 1.036 22 T CA 4.583 66.568 62.100 -0.193 0.000 1.147 22 T CB -0.544 68.272 68.868 -0.086 0.000 0.862 22 T HN 0.061 8.132 8.240 -0.281 0.000 0.446 23 R N 1.299 121.632 120.500 -0.277 0.000 2.073 23 R HA -0.375 3.897 4.340 -0.113 0.000 0.234 23 R C 1.921 178.130 176.300 -0.152 0.000 1.134 23 R CA 3.494 59.467 56.100 -0.213 0.000 0.952 23 R CB -0.059 30.019 30.300 -0.370 0.000 0.850 23 R HN 0.307 8.332 8.270 -0.403 0.004 0.433 24 H N -0.750 118.118 119.070 -0.336 0.000 2.421 24 H HA -0.293 4.246 4.556 -0.102 -0.045 0.298 24 H C 1.825 177.048 175.328 -0.176 0.000 1.087 24 H CA 3.136 59.045 56.048 -0.232 0.000 1.330 24 H CB 0.131 29.686 29.762 -0.345 0.000 1.388 24 H HN 0.038 7.958 8.280 -0.312 0.172 0.526 25 Q N -2.158 117.587 119.800 -0.093 0.000 2.123 25 Q HA -0.264 4.073 4.340 -0.004 0.000 0.199 25 Q C 2.207 178.158 176.000 -0.082 0.000 0.966 25 Q CA 2.194 57.960 55.803 -0.062 0.000 0.845 25 Q CB 0.074 28.771 28.738 -0.069 0.000 0.907 25 Q HN 0.168 8.110 8.270 -0.174 0.223 0.439 26 R N -3.354 117.094 120.500 -0.088 0.000 2.070 26 R HA -0.244 4.064 4.340 -0.054 0.000 0.233 26 R C 1.312 177.563 176.300 -0.083 0.000 1.137 26 R CA 2.082 58.140 56.100 -0.069 0.000 0.945 26 R CB 0.765 31.032 30.300 -0.054 0.000 0.845 26 R HN -0.112 8.007 8.270 -0.100 0.091 0.430 27 G N -5.001 103.733 108.800 -0.110 0.000 3.897 27 G HA2 -0.090 3.785 3.960 -0.142 0.000 0.207 27 G HA3 -0.090 3.814 3.960 -0.093 0.000 0.207 27 G C -0.891 173.936 174.900 -0.122 0.000 0.872 27 G CA 0.181 45.209 45.100 -0.120 0.000 0.872 27 G HN -0.148 8.073 8.290 -0.116 0.000 0.442 28 D N 3.595 123.945 120.400 -0.083 0.000 2.600 28 D HA 0.156 4.755 4.640 -0.069 0.000 0.226 28 D C 0.747 177.100 176.300 0.088 0.000 1.119 28 D CA -0.225 53.768 54.000 -0.011 0.000 1.051 28 D CB -1.557 39.257 40.800 0.023 0.000 1.106 28 D HN -0.425 7.900 8.370 -0.075 0.000 0.491 29 T N -0.768 113.778 114.554 -0.013 0.000 3.118 29 T HA -0.147 4.279 4.350 0.128 0.000 0.260 29 T C -0.107 174.728 174.700 0.226 0.000 1.139 29 T CA 1.180 63.293 62.100 0.021 0.000 1.085 29 T CB 0.550 69.236 68.868 -0.303 0.000 0.934 29 T HN -0.120 8.027 8.240 -0.079 0.046 0.518 30 H N 4.177 123.265 119.070 0.030 0.000 2.836 30 H HA 0.189 4.769 4.556 0.041 0.000 0.368 30 H C -1.554 173.813 175.328 0.065 0.000 1.164 30 H CA -2.757 53.315 56.048 0.040 0.000 1.425 30 H CB -0.974 28.797 29.762 0.016 0.000 1.414 30 H HN -0.290 8.133 8.280 0.359 0.072 0.614 31 P HA -0.016 4.416 4.420 -0.153 -0.104 0.274 31 P C -1.415 175.583 177.300 -0.503 0.000 1.237 31 P CA -0.364 62.572 63.100 -0.272 0.000 0.793 31 P CB 0.849 32.466 31.700 -0.139 0.000 0.977 32 L N -0.829 120.259 121.223 -0.225 0.000 2.422 32 L HA 0.402 4.651 4.340 -0.152 0.000 0.264 32 L C 0.394 177.288 176.870 0.040 0.000 0.984 32 L CA -1.514 53.259 54.840 -0.111 0.000 0.819 32 L CB 4.674 46.723 42.059 -0.015 0.000 1.330 32 L HN 0.657 8.711 8.230 -0.091 0.122 0.410 33 T N 0.826 115.412 114.554 0.054 0.000 2.734 33 T HA -0.049 4.364 4.350 0.106 0.000 0.314 33 T C 0.605 175.411 174.700 0.177 0.000 1.057 33 T CA -0.318 61.846 62.100 0.108 0.000 1.047 33 T CB 0.988 69.895 68.868 0.066 0.000 0.991 33 T HN 0.825 9.496 8.240 0.033 -0.411 0.540 34 L N 1.422 122.773 121.223 0.213 0.000 1.970 34 L HA -0.281 4.117 4.340 0.096 0.000 0.212 34 L C 1.414 178.325 176.870 0.069 0.000 1.071 34 L CA 3.833 58.748 54.840 0.125 0.000 0.751 34 L CB -1.374 40.741 42.059 0.094 0.000 0.889 34 L HN 0.447 8.817 8.230 0.233 0.000 0.432 35 D N -3.176 117.260 120.400 0.060 0.000 2.149 35 D HA -0.338 4.318 4.640 0.027 0.000 0.198 35 D C 2.465 178.783 176.300 0.030 0.000 0.990 35 D CA 3.917 57.939 54.000 0.036 0.000 0.839 35 D CB -0.639 40.180 40.800 0.032 0.000 0.948 35 D HN 0.260 8.672 8.370 0.070 0.000 0.460 36 E N -0.803 119.428 120.200 0.051 0.000 2.118 36 E HA -0.314 4.058 4.350 0.037 0.000 0.195 36 E C 2.565 179.194 176.600 0.049 0.000 0.992 36 E CA 2.646 59.079 56.400 0.056 0.000 0.804 36 E CB -0.118 29.633 29.700 0.085 0.000 0.741 36 E HN -0.649 7.749 8.360 0.064 0.000 0.458 37 I N -0.786 119.832 120.570 0.080 0.000 2.286 37 I HA -0.434 3.845 4.170 0.181 0.000 0.245 37 I C 1.713 177.780 176.117 -0.082 0.000 1.104 37 I CA 3.604 64.958 61.300 0.090 0.000 1.397 37 I CB 0.092 38.191 38.000 0.166 0.000 1.072 37 I HN -0.634 7.525 8.210 0.093 0.106 0.417 38 L N 0.129 121.331 121.223 -0.035 0.000 2.013 38 L HA -0.423 3.903 4.340 -0.024 0.000 0.212 38 L C 2.716 179.497 176.870 -0.148 0.000 1.073 38 L CA 3.121 57.931 54.840 -0.051 0.000 0.753 38 L CB -0.752 41.314 42.059 0.012 0.000 0.890 38 L HN -0.127 8.035 8.230 0.008 0.072 0.432 39 D N -1.020 119.309 120.400 -0.119 0.000 2.137 39 D HA -0.356 4.225 4.640 -0.099 0.000 0.189 39 D C 2.902 179.066 176.300 -0.226 0.000 0.998 39 D CA 3.570 57.492 54.000 -0.130 0.000 0.839 39 D CB -0.017 40.735 40.800 -0.080 0.000 0.962 39 D HN -0.072 8.254 8.370 -0.072 0.000 0.446 40 E N -2.353 117.647 120.200 -0.333 0.000 2.110 40 E HA -0.256 3.910 4.350 -0.306 0.000 0.193 40 E C 1.703 177.971 176.600 -0.554 0.000 0.988 40 E CA 2.538 58.654 56.400 -0.474 0.000 0.804 40 E CB 0.166 29.408 29.700 -0.763 0.000 0.745 40 E HN -0.524 7.652 8.360 -0.306 0.000 0.458 41 T N -6.352 107.819 114.554 -0.639 0.000 3.118 41 T HA -0.170 3.852 4.350 -0.546 0.000 0.260 41 T C 0.074 174.229 174.700 -0.908 0.000 1.139 41 T CA 0.400 62.067 62.100 -0.722 0.000 1.085 41 T CB 0.506 68.964 68.868 -0.683 0.000 0.934 41 T HN -0.460 7.423 8.240 -0.594 0.000 0.518 42 Q N -0.657 118.829 119.800 -0.524 0.000 2.470 42 Q HA -0.360 3.939 4.340 -0.169 -0.060 0.290 42 Q C -1.386 174.537 176.000 -0.128 0.000 1.353 42 Q CA 1.312 56.950 55.803 -0.276 0.000 0.787 42 Q CB -1.270 27.367 28.738 -0.167 0.000 1.158 42 Q HN -0.436 7.391 8.270 -0.412 0.196 0.426 43 H N -4.100 114.941 119.070 -0.048 0.000 2.651 43 H HA 0.323 4.866 4.556 -0.022 0.000 0.241 43 H C -0.640 174.672 175.328 -0.027 0.000 1.225 43 H CA -1.962 54.068 56.048 -0.030 0.000 0.942 43 H CB -0.002 29.744 29.762 -0.027 0.000 1.996 43 H HN 0.465 8.511 8.280 -0.190 0.120 0.600 44 L N -1.260 119.998 121.223 0.057 0.000 2.141 44 L HA -0.358 3.999 4.340 0.027 0.000 0.209 44 L C 1.028 177.918 176.870 0.033 0.000 1.094 44 L CA 2.250 57.107 54.840 0.029 0.000 0.763 44 L CB 0.344 42.406 42.059 0.004 0.000 0.908 44 L HN -0.135 8.111 8.230 0.028 0.000 0.437 45 D N -1.897 118.526 120.400 0.038 0.000 2.075 45 D HA -0.249 4.403 4.640 0.019 0.000 0.196 45 D C 1.662 177.975 176.300 0.021 0.000 0.985 45 D CA 2.296 56.312 54.000 0.026 0.000 0.834 45 D CB -0.015 40.800 40.800 0.025 0.000 0.987 45 D HN -0.459 7.930 8.370 0.048 0.010 0.452 46 I N -2.986 117.598 120.570 0.024 0.000 4.725 46 I HA -0.527 3.620 4.170 -0.038 0.000 0.048 46 I C -0.531 175.570 176.117 -0.027 0.000 0.627 46 I CA 1.907 63.202 61.300 -0.007 0.000 0.644 46 I CB 0.153 38.162 38.000 0.016 0.000 0.612 46 I HN 0.108 8.344 8.210 0.043 0.000 0.159 47 G N -4.121 104.672 108.800 -0.012 0.000 2.653 47 G HA2 -0.197 3.758 3.960 -0.007 0.000 0.656 47 G HA3 -0.197 3.743 3.960 -0.033 0.000 0.656 47 G C -1.463 173.432 174.900 -0.008 0.000 1.419 47 G CA -0.908 44.183 45.100 -0.016 0.000 0.862 47 G HN -0.287 7.972 8.290 0.001 0.031 0.639 48 L N 2.629 123.852 121.223 -0.000 0.000 2.043 48 L HA -0.256 4.090 4.340 0.011 0.000 0.212 48 L C 1.133 178.010 176.870 0.012 0.000 1.075 48 L CA 2.907 57.751 54.840 0.008 0.000 0.752 48 L CB -0.140 41.924 42.059 0.009 0.000 0.891 48 L HN 0.297 8.527 8.230 -0.000 0.000 0.432 49 K N -1.951 118.449 120.400 -0.000 0.000 2.032 49 K HA -0.298 4.033 4.320 0.018 0.000 0.209 49 K C 2.606 179.221 176.600 0.026 0.000 1.048 49 K CA 3.859 60.146 56.287 -0.000 0.000 0.927 49 K CB -0.699 31.779 32.500 -0.036 0.000 0.712 49 K HN 0.187 8.432 8.250 -0.009 0.000 0.441 50 Q N -1.178 118.619 119.800 -0.006 0.000 2.016 50 Q HA -0.369 4.048 4.340 0.128 0.000 0.200 50 Q C 2.016 178.093 176.000 0.129 0.000 0.978 50 Q CA 3.721 59.563 55.803 0.067 0.000 0.833 50 Q CB -0.379 28.334 28.738 -0.041 0.000 0.895 50 Q HN 0.172 8.344 8.270 -0.043 0.073 0.427 51 K N -0.135 120.291 120.400 0.043 0.000 2.044 51 K HA -0.456 3.854 4.320 -0.017 0.000 0.210 51 K C 2.109 178.708 176.600 -0.002 0.000 1.049 51 K CA 3.410 59.702 56.287 0.007 0.000 0.927 51 K CB -0.171 32.333 32.500 0.007 0.000 0.713 51 K HN 0.175 8.438 8.250 0.021 0.000 0.443 52 Q N -0.657 119.164 119.800 0.035 0.000 2.061 52 Q HA -0.318 4.032 4.340 0.016 0.000 0.204 52 Q C 1.839 177.873 176.000 0.057 0.000 0.984 52 Q CA 3.178 59.004 55.803 0.039 0.000 0.846 52 Q CB -0.133 28.637 28.738 0.053 0.000 0.902 52 Q HN 0.078 8.265 8.270 0.042 0.108 0.421 53 W N 0.789 122.040 121.300 -0.081 0.000 2.318 53 W HA -0.327 4.294 4.660 -0.065 0.000 0.313 53 W C 1.749 178.210 176.519 -0.098 0.000 1.221 53 W CA 3.894 61.186 57.345 -0.088 0.000 1.266 53 W CB -0.278 29.110 29.460 -0.120 0.000 1.150 53 W HN 0.052 8.207 8.180 0.241 0.170 0.496 54 L N -1.757 119.201 121.223 -0.443 0.000 2.046 54 L HA -0.596 3.053 4.340 -1.151 0.000 0.208 54 L C 2.522 179.071 176.870 -0.534 0.000 1.077 54 L CA 3.239 57.657 54.840 -0.704 0.000 0.747 54 L CB -0.408 41.377 42.059 -0.458 0.000 0.896 54 L HN 0.311 8.483 8.230 -0.098 0.000 0.432 55 M N -3.095 116.309 119.600 -0.327 0.000 2.175 55 M HA -0.347 3.866 4.480 -0.445 0.000 0.264 55 M C 1.062 177.292 176.300 -0.117 0.000 1.063 55 M CA 3.573 58.732 55.300 -0.236 0.000 1.119 55 M CB 0.409 32.974 32.600 -0.059 0.000 1.377 55 M HN -0.065 8.000 8.290 -0.217 0.095 0.415 56 T N -4.558 109.935 114.554 -0.102 0.000 2.990 56 T HA 0.047 4.401 4.350 0.006 0.000 0.249 56 T C 0.384 175.047 174.700 -0.061 0.000 1.039 56 T CA 1.335 63.415 62.100 -0.033 0.000 1.036 56 T CB 1.483 70.359 68.868 0.013 0.000 0.994 56 T HN -0.357 7.810 8.240 -0.121 0.000 0.489 57 E N 1.169 121.271 120.200 -0.162 0.000 2.329 57 E HA 0.121 4.447 4.350 -0.040 0.000 0.189 57 E C 0.462 176.895 176.600 -0.278 0.000 0.997 57 E CA 1.201 57.516 56.400 -0.141 0.000 1.062 57 E CB 1.187 30.896 29.700 0.015 0.000 1.260 57 E HN 0.025 8.121 8.360 -0.269 0.103 0.490 58 A N 1.411 123.848 122.820 -0.638 0.000 1.842 58 A HA -0.194 3.909 4.320 -0.361 0.000 0.217 58 A C 1.670 179.033 177.584 -0.368 0.000 1.206 58 A CA 3.107 54.788 52.037 -0.593 0.000 0.630 58 A CB -0.181 18.160 19.000 -1.099 0.000 0.839 58 A HN -0.457 7.041 8.150 -1.086 0.000 0.447 59 L N -5.068 115.893 121.223 -0.436 0.000 2.801 59 L HA -0.086 4.121 4.340 -0.222 0.000 0.250 59 L C -0.806 175.994 176.870 -0.117 0.000 1.222 59 L CA 0.103 54.743 54.840 -0.333 0.000 1.054 59 L CB -1.588 40.039 42.059 -0.719 0.000 1.330 59 L HN -0.171 7.603 8.230 -0.578 0.109 0.426 60 V N -3.466 116.390 119.914 -0.097 0.000 3.229 60 V HA 0.099 4.255 4.120 0.060 0.000 0.239 60 V C 0.352 176.434 176.094 -0.021 0.000 1.390 60 V CA 0.002 62.297 62.300 -0.008 0.000 1.231 60 V CB 2.012 33.829 31.823 -0.010 0.000 1.025 60 V HN -0.318 7.634 8.190 -0.159 0.143 0.461 61 N N -2.898 115.775 118.700 -0.045 0.000 2.227 61 N HA -0.008 4.722 4.740 -0.017 0.000 0.196 61 N C 0.024 175.513 175.510 -0.034 0.000 1.142 61 N CA -0.002 53.033 53.050 -0.025 0.000 0.887 61 N CB 1.092 39.577 38.487 -0.004 0.000 1.022 61 N HN -0.067 8.266 8.380 -0.079 0.000 0.500 62 N N 2.537 121.202 118.700 -0.059 0.000 2.440 62 N HA 0.139 4.858 4.740 -0.035 0.000 0.265 62 N C 0.148 175.614 175.510 -0.074 0.000 1.239 62 N CA -1.229 51.785 53.050 -0.059 0.000 0.909 62 N CB 1.497 39.936 38.487 -0.080 0.000 1.066 62 N HN -0.250 8.080 8.380 -0.084 0.000 0.474 63 P HA -0.095 4.275 4.420 -0.084 0.000 0.222 63 P C -0.265 176.929 177.300 -0.176 0.000 1.147 63 P CA 1.333 64.376 63.100 -0.096 0.000 0.790 63 P CB 0.175 31.833 31.700 -0.070 0.000 0.780 64 K N -4.162 116.112 120.400 -0.210 0.000 2.437 64 K HA 0.187 4.306 4.320 -0.576 -0.145 0.198 64 K C -0.672 175.659 176.600 -0.447 0.000 1.024 64 K CA -0.444 55.587 56.287 -0.425 0.000 1.148 64 K CB 0.106 32.427 32.500 -0.298 0.000 0.860 64 K HN -0.084 8.364 8.250 -0.138 -0.281 0.515 65 I N -1.340 119.089 120.570 -0.236 0.000 2.689 65 I HA 0.501 4.753 4.170 -0.128 -0.159 0.299 65 I C -1.281 174.782 176.117 -0.089 0.000 1.059 65 I CA -2.994 58.230 61.300 -0.126 0.000 1.055 65 I CB 2.951 40.922 38.000 -0.049 0.000 1.243 65 I HN -0.384 7.537 8.210 -0.185 0.177 0.425 66 E N 5.750 125.928 120.200 -0.038 0.000 2.244 66 E HA 0.282 4.611 4.350 -0.034 0.000 0.260 66 E C -1.425 175.175 176.600 -0.000 0.000 0.884 66 E CA -1.992 54.391 56.400 -0.028 0.000 0.777 66 E CB 2.744 32.417 29.700 -0.045 0.000 1.197 66 E HN 0.729 8.972 8.360 -0.005 0.113 0.416 67 V N 7.334 127.242 119.914 -0.009 0.000 2.470 67 V HA 0.016 4.171 4.120 -0.166 -0.135 0.276 67 V C -0.302 175.716 176.094 -0.126 0.000 1.040 67 V CA 0.557 62.800 62.300 -0.096 0.000 1.008 67 V CB -0.228 31.554 31.823 -0.068 0.000 0.990 67 V HN 0.463 8.652 8.190 -0.002 0.000 0.477 68 I N 8.100 128.559 120.570 -0.184 0.000 2.500 68 I HA 0.062 4.172 4.170 -0.099 0.000 0.286 68 I C -1.230 174.792 176.117 -0.159 0.000 1.063 68 I CA -0.871 60.351 61.300 -0.129 0.000 1.062 68 I CB 2.901 40.853 38.000 -0.080 0.000 1.223 68 I HN 0.437 8.373 8.210 -0.281 0.105 0.435 69 D N 6.918 127.244 120.400 -0.123 0.000 2.708 69 D HA -0.355 4.233 4.640 -0.086 0.000 0.236 69 D C 0.979 177.185 176.300 -0.156 0.000 1.146 69 D CA 0.787 54.721 54.000 -0.109 0.000 0.662 69 D CB -0.087 40.667 40.800 -0.076 0.000 1.059 69 D HN 0.698 9.008 8.370 -0.099 0.000 0.428 70 G N -5.035 103.633 108.800 -0.219 0.000 2.507 70 G HA2 -0.422 3.375 3.960 -0.273 0.000 0.240 70 G HA3 -0.422 3.427 3.960 -0.185 0.000 0.240 70 G C -0.615 173.945 174.900 -0.567 0.000 1.119 70 G CA 0.197 45.124 45.100 -0.288 0.000 0.664 70 G HN 0.210 8.377 8.290 -0.205 0.000 0.516 71 K N 1.020 121.159 120.400 -0.435 0.000 2.136 71 K HA -0.152 3.942 4.320 -0.376 0.000 0.237 71 K C -0.919 175.242 176.600 -0.731 0.000 1.048 71 K CA 0.623 56.643 56.287 -0.446 0.000 0.880 71 K CB 0.600 32.990 32.500 -0.184 0.000 1.105 71 K HN -0.513 7.443 8.250 -0.276 0.128 0.507 72 Y N -4.192 116.080 120.300 -0.046 0.000 2.361 72 Y HA 0.276 4.914 4.550 -0.043 -0.113 0.337 72 Y C -0.960 174.915 175.900 -0.042 0.000 0.965 72 Y CA -1.073 57.002 58.100 -0.042 0.000 1.091 72 Y CB 2.468 40.906 38.460 -0.036 0.000 1.182 72 Y HN 0.394 8.577 8.280 0.036 0.118 0.450 73 A N 3.058 125.928 122.820 0.083 0.000 2.309 73 A HA 0.491 4.847 4.320 0.060 0.000 0.317 73 A C -2.528 175.124 177.584 0.114 0.000 1.134 73 A CA -2.868 49.214 52.037 0.076 0.000 0.866 73 A CB 3.219 22.250 19.000 0.052 0.000 1.329 73 A HN 1.054 9.133 8.150 0.064 0.110 0.477 74 F N 0.123 120.042 119.950 -0.051 0.000 2.415 74 F HA 0.311 4.906 4.527 -0.131 -0.147 0.348 74 F C -1.271 174.368 175.800 -0.267 0.000 1.119 74 F CA -1.235 56.658 58.000 -0.179 0.000 1.069 74 F CB 2.288 41.123 39.000 -0.275 0.000 1.124 74 F HN 0.343 8.816 8.300 0.287 0.000 0.472 75 K N 8.653 128.586 120.400 -0.779 0.000 2.285 75 K HA 0.389 4.522 4.320 -0.312 0.000 0.286 75 K C -1.800 174.284 176.600 -0.859 0.000 1.072 75 K CA -3.431 52.506 56.287 -0.584 0.000 0.913 75 K CB 0.955 33.233 32.500 -0.370 0.000 1.067 75 K HN 0.132 7.822 8.250 -0.813 0.072 0.479 76 P HA 0.068 4.413 4.420 -0.125 0.000 0.269 76 P C -0.351 176.871 177.300 -0.131 0.000 1.209 76 P CA -0.591 62.405 63.100 -0.173 0.000 0.776 76 P CB 0.639 32.404 31.700 0.107 0.000 0.876 77 K N 2.414 122.800 120.400 -0.023 0.000 1.973 77 K HA -0.252 4.047 4.320 -0.036 0.000 0.210 77 K C 0.594 177.274 176.600 0.134 0.000 1.045 77 K CA 2.268 58.575 56.287 0.033 0.000 0.937 77 K CB 0.324 32.880 32.500 0.093 0.000 0.721 77 K HN 0.281 8.564 8.250 0.055 0.000 0.438 78 Y N -3.521 116.784 120.300 0.008 0.000 2.957 78 Y HA 0.090 4.642 4.550 0.004 0.000 0.274 78 Y C -1.943 173.977 175.900 0.033 0.000 1.065 78 Y CA -0.076 58.032 58.100 0.013 0.000 1.273 78 Y CB 0.770 39.235 38.460 0.008 0.000 1.358 78 Y HN -0.394 8.008 8.280 0.203 0.000 0.585 79 N N -0.235 118.386 118.700 -0.133 0.000 4.234 79 N HA -0.296 4.434 4.740 -0.018 0.000 0.327 79 N C -1.618 173.802 175.510 -0.151 0.000 2.179 79 N CA 0.662 53.611 53.050 -0.169 0.000 2.901 79 N CB 0.531 38.847 38.487 -0.285 0.000 0.327 79 N HN -0.428 7.973 8.380 0.034 0.000 0.696 80 V N 5.059 124.958 119.914 -0.025 0.000 2.242 80 V HA 0.106 4.271 4.120 0.076 0.000 0.242 80 V C -0.215 175.873 176.094 -0.011 0.000 1.240 80 V CA 0.882 63.196 62.300 0.024 0.000 1.211 80 V CB -2.380 29.470 31.823 0.044 0.000 1.338 80 V HN 0.437 8.629 8.190 0.004 0.000 0.499 81 R N 0.000 120.490 120.500 -0.017 0.000 0.000 81 R HA 0.000 4.343 4.340 0.005 0.000 0.000 81 R CA 0.000 56.097 56.100 -0.005 0.000 0.000 81 R CB 0.000 30.233 30.300 -0.112 0.000 0.000 81 R HN 0.000 8.255 8.270 0.014 0.023 0.000