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 1b2s_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQVINTFDGV ADYLQTYHKL PDNYITASEA QALGWVASKG NLADVAPGKS DATA SEQUENCE IGGDIFSNRE GKLPGKSGRT WREADINYTS GFRNSDRILY SSDWLIYKTT DATA SEQUENCE DHYQTFTKIR 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 4.320 4.320 0.000 0.000 0.244 1 A C 0.000 177.570 177.584 -0.023 0.000 1.274 1 A CA 0.000 52.027 52.037 -0.016 0.000 0.836 1 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 2 Q N 0.784 120.575 119.800 -0.015 0.000 2.315 2 Q HA 0.374 4.715 4.340 0.002 0.000 0.289 2 Q C -0.640 175.336 176.000 -0.040 0.000 1.044 2 Q CA 0.096 55.887 55.803 -0.021 0.000 0.920 2 Q CB 0.542 29.278 28.738 -0.002 0.000 1.214 2 Q HN 0.663 8.933 8.270 0.000 0.000 0.392 3 V N 6.968 126.849 119.914 -0.055 0.000 2.356 3 V HA 0.146 4.267 4.120 0.002 0.000 0.258 3 V C 0.217 176.263 176.094 -0.080 0.000 1.065 3 V CA -0.112 62.137 62.300 -0.084 0.000 0.935 3 V CB 0.230 31.995 31.823 -0.098 0.000 1.061 3 V HN 0.677 8.867 8.190 0.000 0.000 0.484 4 I N 6.512 127.030 120.570 -0.085 0.000 2.347 4 I HA 0.209 4.380 4.170 0.002 0.000 0.294 4 I C 0.780 176.887 176.117 -0.017 0.000 1.090 4 I CA 0.148 61.421 61.300 -0.045 0.000 1.314 4 I CB 0.343 38.302 38.000 -0.070 0.000 1.423 4 I HN 0.800 9.010 8.210 0.000 0.000 0.503 5 N N 3.628 122.320 118.700 -0.014 0.000 2.217 5 N HA 0.005 4.746 4.740 0.002 0.000 0.239 5 N C -0.061 175.420 175.510 -0.048 0.000 1.330 5 N CA -0.391 52.661 53.050 0.004 0.000 0.838 5 N CB 0.233 38.680 38.487 -0.067 0.000 1.287 5 N HN 0.492 8.872 8.380 0.000 0.000 0.498 6 T N -2.938 111.591 114.554 -0.040 0.000 2.927 6 T HA 0.455 4.806 4.350 0.002 0.000 0.281 6 T C 1.045 175.705 174.700 -0.067 0.000 0.998 6 T CA -0.574 61.467 62.100 -0.099 0.000 1.019 6 T CB 0.571 69.433 68.868 -0.010 0.000 1.061 6 T HN -0.152 8.088 8.240 0.000 0.000 0.518 7 F N 0.762 120.753 119.950 0.068 0.000 2.065 7 F HA -0.095 4.433 4.527 0.002 0.000 0.298 7 F C 2.411 178.251 175.800 0.067 0.000 1.112 7 F CA 1.702 59.743 58.000 0.068 0.000 1.212 7 F CB -0.712 38.321 39.000 0.055 0.000 0.975 7 F HN 0.579 8.879 8.300 0.000 0.000 0.476 8 D N -0.468 120.076 120.400 0.241 0.000 2.149 8 D HA -0.071 4.570 4.640 0.002 0.000 0.201 8 D C 2.521 178.900 176.300 0.131 0.000 0.972 8 D CA 1.378 55.472 54.000 0.157 0.000 0.835 8 D CB -0.804 40.066 40.800 0.116 0.000 0.966 8 D HN 0.327 8.697 8.370 0.000 0.000 0.476 9 G N 0.657 109.527 108.800 0.115 0.000 2.421 9 G HA2 -0.189 3.772 3.960 0.002 0.000 0.216 9 G HA3 -0.189 3.772 3.960 0.002 0.000 0.216 9 G C 1.850 176.840 174.900 0.150 0.000 1.171 9 G CA 0.719 45.889 45.100 0.117 0.000 0.775 9 G HN 0.229 8.519 8.290 0.000 0.000 0.543 10 V N 1.382 121.371 119.914 0.124 0.000 2.453 10 V HA -0.023 4.098 4.120 0.002 0.000 0.247 10 V C 3.275 179.447 176.094 0.129 0.000 1.048 10 V CA 1.771 64.136 62.300 0.109 0.000 1.049 10 V CB -0.675 31.178 31.823 0.051 0.000 0.672 10 V HN 0.467 8.657 8.190 0.000 0.000 0.457 11 A N 0.141 123.049 122.820 0.146 0.000 1.877 11 A HA -0.256 4.065 4.320 0.002 0.000 0.216 11 A C 1.998 179.649 177.584 0.112 0.000 1.186 11 A CA 2.100 54.223 52.037 0.143 0.000 0.620 11 A CB -0.682 18.413 19.000 0.158 0.000 0.822 11 A HN 0.506 8.656 8.150 0.000 0.000 0.443 12 D N -1.849 118.615 120.400 0.106 0.000 2.144 12 D HA -0.149 4.492 4.640 0.002 0.000 0.199 12 D C 1.643 177.959 176.300 0.028 0.000 0.984 12 D CA 1.349 55.378 54.000 0.050 0.000 0.834 12 D CB -0.392 40.444 40.800 0.060 0.000 0.955 12 D HN 0.596 8.966 8.370 0.000 0.000 0.465 13 Y N 1.049 121.365 120.300 0.026 0.000 2.145 13 Y HA -0.125 4.425 4.550 0.001 0.000 0.286 13 Y C 2.216 178.128 175.900 0.019 0.000 1.145 13 Y CA 1.201 59.367 58.100 0.110 0.000 1.148 13 Y CB -0.299 38.251 38.460 0.149 0.000 0.981 13 Y HN -0.086 8.194 8.280 0.000 0.000 0.507 14 L N -0.249 121.070 121.223 0.160 0.000 2.017 14 L HA -0.285 4.056 4.340 0.002 0.000 0.208 14 L C 2.501 179.254 176.870 -0.196 0.000 1.073 14 L CA 1.689 56.533 54.840 0.006 0.000 0.745 14 L CB -0.583 41.498 42.059 0.036 0.000 0.894 14 L HN 0.277 8.507 8.230 0.000 0.000 0.432 15 Q N -1.029 118.699 119.800 -0.121 0.000 2.230 15 Q HA -0.128 4.213 4.340 0.002 0.000 0.202 15 Q C 2.128 177.870 176.000 -0.431 0.000 0.963 15 Q CA 1.732 57.425 55.803 -0.182 0.000 0.866 15 Q CB -0.009 28.696 28.738 -0.055 0.000 0.931 15 Q HN 0.532 8.802 8.270 0.000 0.000 0.452 16 T N -0.359 113.866 114.554 -0.548 0.000 2.809 16 T HA -0.077 4.274 4.350 0.002 0.000 0.260 16 T C 0.842 174.844 174.700 -1.164 0.000 1.039 16 T CA 1.054 62.612 62.100 -0.902 0.000 1.141 16 T CB -0.093 68.123 68.868 -1.088 0.000 0.869 16 T HN 0.295 8.535 8.240 0.000 0.000 0.437 17 Y N -0.422 119.530 120.300 -0.581 0.000 2.467 17 Y HA 0.362 4.913 4.550 0.002 0.000 0.250 17 Y C 0.514 176.166 175.900 -0.412 0.000 1.155 17 Y CA -1.045 56.741 58.100 -0.524 0.000 1.249 17 Y CB -0.656 37.452 38.460 -0.587 0.000 1.146 17 Y HN 0.377 8.657 8.280 0.000 0.000 0.524 18 H N 1.046 119.782 119.070 -0.557 0.000 2.692 18 H HA -0.203 4.354 4.556 0.002 0.000 0.316 18 H C -0.274 174.950 175.328 -0.173 0.000 1.176 18 H CA 0.754 56.279 56.048 -0.872 0.000 1.142 18 H CB -1.265 28.105 29.762 -0.653 0.000 1.475 18 H HN 0.482 8.762 8.280 0.000 0.000 0.423 19 K N -1.033 119.430 120.400 0.105 0.000 2.685 19 K HA 0.464 4.785 4.320 0.002 0.000 0.290 19 K C -1.167 175.588 176.600 0.258 0.000 1.018 19 K CA -1.095 55.349 56.287 0.262 0.000 0.860 19 K CB 1.414 34.061 32.500 0.245 0.000 1.498 19 K HN -0.004 8.246 8.250 0.000 0.000 0.390 20 L N 1.477 122.791 121.223 0.151 0.000 2.453 20 L HA 0.383 4.724 4.340 0.002 0.000 0.261 20 L C -1.900 174.982 176.870 0.020 0.000 1.179 20 L CA -1.908 52.943 54.840 0.018 0.000 0.813 20 L CB 0.370 42.366 42.059 -0.105 0.000 1.110 20 L HN 0.572 8.802 8.230 0.000 0.000 0.466 21 P HA 0.008 4.428 4.420 0.000 0.000 0.271 21 P C -0.477 176.760 177.300 -0.104 0.000 1.233 21 P CA -0.226 62.495 63.100 -0.632 0.000 0.789 21 P CB 0.482 31.726 31.700 -0.761 0.000 0.951 22 D N -0.008 120.322 120.400 -0.117 0.000 2.371 22 D HA -0.090 4.551 4.640 0.002 0.000 0.221 22 D C 1.158 177.424 176.300 -0.057 0.000 0.986 22 D CA 0.719 54.697 54.000 -0.038 0.000 0.899 22 D CB -0.446 40.330 40.800 -0.041 0.000 0.902 22 D HN 0.469 8.839 8.370 0.000 0.000 0.530 23 N N -0.100 118.528 118.700 -0.120 0.000 2.398 23 N HA -0.135 4.606 4.740 0.002 0.000 0.188 23 N C -0.169 175.141 175.510 -0.333 0.000 1.122 23 N CA -0.056 52.857 53.050 -0.228 0.000 0.866 23 N CB -0.207 38.093 38.487 -0.312 0.000 0.970 23 N HN 0.146 8.526 8.380 0.000 0.000 0.462 24 Y N 1.472 121.728 120.300 -0.074 0.000 2.323 24 Y HA 0.503 5.053 4.550 0.002 0.000 0.331 24 Y C 0.669 176.547 175.900 -0.037 0.000 1.092 24 Y CA -1.035 57.034 58.100 -0.052 0.000 1.150 24 Y CB 1.282 39.728 38.460 -0.023 0.000 1.200 24 Y HN -0.032 8.248 8.280 0.000 0.000 0.472 25 I N -0.571 120.047 120.570 0.080 0.000 2.769 25 I HA 0.649 4.820 4.170 0.002 0.000 0.298 25 I C -0.174 175.965 176.117 0.036 0.000 1.128 25 I CA -1.095 60.226 61.300 0.034 0.000 1.031 25 I CB 2.213 40.191 38.000 -0.036 0.000 1.235 25 I HN 0.546 8.756 8.210 0.000 0.000 0.423 26 T N 1.647 116.237 114.554 0.059 0.000 2.828 26 T HA 0.482 4.833 4.350 0.002 0.000 0.290 26 T C 1.286 176.023 174.700 0.061 0.000 1.019 26 T CA 0.016 62.160 62.100 0.074 0.000 1.031 26 T CB 1.595 70.518 68.868 0.092 0.000 1.001 26 T HN 0.898 9.138 8.240 0.000 0.000 0.531 27 A N 1.242 124.130 122.820 0.113 0.000 1.917 27 A HA -0.082 4.239 4.320 0.002 0.000 0.219 27 A C 2.713 180.447 177.584 0.250 0.000 1.182 27 A CA 2.379 54.557 52.037 0.235 0.000 0.633 27 A CB -1.507 17.687 19.000 0.323 0.000 0.819 27 A HN 0.995 9.145 8.150 0.000 0.000 0.448 28 S N -0.591 115.208 115.700 0.165 0.000 2.368 28 S HA -0.185 4.285 4.470 0.002 0.000 0.224 28 S C 1.855 176.526 174.600 0.118 0.000 1.029 28 S CA 1.589 59.870 58.200 0.134 0.000 0.988 28 S CB -0.393 62.864 63.200 0.096 0.000 0.838 28 S HN 0.655 8.965 8.310 0.000 0.000 0.462 29 E N 0.827 121.084 120.200 0.094 0.000 2.077 29 E HA -0.074 4.277 4.350 0.002 0.000 0.193 29 E C 2.409 179.055 176.600 0.077 0.000 0.989 29 E CA 1.108 57.551 56.400 0.071 0.000 0.800 29 E CB -0.335 29.395 29.700 0.050 0.000 0.746 29 E HN 0.659 9.019 8.360 0.000 0.000 0.452 30 A N 1.056 123.926 122.820 0.083 0.000 1.898 30 A HA -0.244 4.077 4.320 0.002 0.000 0.216 30 A C 2.041 179.788 177.584 0.271 0.000 1.181 30 A CA 1.380 53.471 52.037 0.089 0.000 0.620 30 A CB -0.407 18.515 19.000 -0.130 0.000 0.819 30 A HN 0.152 8.302 8.150 0.000 0.000 0.442 31 Q N -0.611 119.389 119.800 0.333 0.000 2.170 31 Q HA -0.038 4.303 4.340 0.002 0.000 0.203 31 Q C 2.233 178.319 176.000 0.145 0.000 0.976 31 Q CA 1.261 57.215 55.803 0.251 0.000 0.858 31 Q CB -0.381 28.467 28.738 0.184 0.000 0.907 31 Q HN 0.684 8.954 8.270 0.000 0.000 0.433 32 A N 0.320 123.209 122.820 0.115 0.000 2.125 32 A HA -0.097 4.224 4.320 0.002 0.000 0.219 32 A C 1.737 179.364 177.584 0.071 0.000 1.156 32 A CA 0.907 52.990 52.037 0.078 0.000 0.671 32 A CB -0.276 18.762 19.000 0.063 0.000 0.794 32 A HN 0.312 8.462 8.150 0.000 0.000 0.459 33 L N -1.965 119.309 121.223 0.085 0.000 2.592 33 L HA 0.262 4.603 4.340 0.002 0.000 0.227 33 L C 1.558 178.479 176.870 0.085 0.000 1.127 33 L CA 0.590 55.472 54.840 0.070 0.000 0.884 33 L CB 0.166 42.258 42.059 0.055 0.000 1.065 33 L HN 0.541 8.771 8.230 0.000 0.000 0.457 34 G N -1.443 107.424 108.800 0.111 0.000 2.175 34 G HA2 -0.265 3.696 3.960 0.002 0.000 0.182 34 G HA3 -0.265 3.696 3.960 0.002 0.000 0.182 34 G C -0.220 174.778 174.900 0.164 0.000 1.003 34 G CA -0.550 44.613 45.100 0.105 0.000 0.666 34 G HN 0.202 8.492 8.290 0.000 0.000 0.506 35 W N 1.601 122.901 121.300 -0.001 0.000 2.264 35 W HA 0.495 5.155 4.660 0.001 0.000 0.331 35 W C -0.112 176.408 176.519 0.001 0.000 1.364 35 W CA -0.265 57.077 57.345 -0.005 0.000 1.253 35 W CB 0.847 30.303 29.460 -0.007 0.000 1.215 35 W HN 0.324 8.504 8.180 0.000 0.000 0.561 36 V N 9.034 128.756 119.914 -0.320 0.000 2.357 36 V HA 0.293 4.414 4.120 0.002 0.000 0.281 36 V C 1.024 176.715 176.094 -0.673 0.000 1.015 36 V CA -0.224 61.804 62.300 -0.454 0.000 0.827 36 V CB 0.230 31.944 31.823 -0.181 0.000 1.018 36 V HN 0.845 9.035 8.190 0.000 0.000 0.432 37 A N 3.867 126.017 122.820 -1.117 0.000 1.917 37 A HA -0.176 4.145 4.320 0.002 0.000 0.219 37 A C 2.299 179.783 177.584 -0.166 0.000 1.182 37 A CA 2.528 54.080 52.037 -0.807 0.000 0.633 37 A CB -0.412 18.145 19.000 -0.739 0.000 0.819 37 A HN 1.066 9.216 8.150 0.000 0.000 0.448 38 S N -0.641 115.000 115.700 -0.098 0.000 2.507 38 S HA -0.067 4.404 4.470 0.002 0.000 0.235 38 S C 1.534 176.257 174.600 0.206 0.000 0.988 38 S CA 1.340 59.604 58.200 0.106 0.000 0.944 38 S CB -0.207 63.014 63.200 0.036 0.000 0.762 38 S HN 0.637 8.947 8.310 0.000 0.000 0.526 39 K N 0.720 121.147 120.400 0.045 0.000 2.361 39 K HA 0.251 4.572 4.320 0.002 0.000 0.196 39 K C 1.207 177.701 176.600 -0.177 0.000 1.039 39 K CA 0.382 56.681 56.287 0.021 0.000 1.001 39 K CB -0.286 32.203 32.500 -0.019 0.000 0.795 39 K HN 0.489 8.739 8.250 0.000 0.000 0.495 40 G N 3.126 111.733 108.800 -0.321 0.000 2.246 40 G HA2 -0.253 3.708 3.960 0.002 0.000 0.273 40 G HA3 -0.253 3.708 3.960 0.002 0.000 0.273 40 G C 0.089 174.831 174.900 -0.263 0.000 1.055 40 G CA 0.595 45.251 45.100 -0.739 0.000 0.851 40 G HN 0.494 8.784 8.290 0.000 0.000 0.500 41 N N -0.281 118.427 118.700 0.013 0.000 2.251 41 N HA 0.198 4.939 4.740 0.002 0.000 0.217 41 N C 1.701 177.313 175.510 0.170 0.000 1.124 41 N CA 0.216 53.311 53.050 0.074 0.000 0.843 41 N CB 0.184 38.710 38.487 0.065 0.000 1.024 41 N HN 0.429 8.809 8.380 0.000 0.000 0.501 42 L N 1.171 122.526 121.223 0.221 0.000 2.043 42 L HA -0.030 4.311 4.340 0.002 0.000 0.212 42 L C 2.239 179.109 176.870 0.000 0.000 1.075 42 L CA 1.966 56.803 54.840 -0.005 0.000 0.752 42 L CB -0.828 41.036 42.059 -0.326 0.000 0.891 42 L HN 0.292 8.522 8.230 0.000 0.000 0.432 43 A N -1.160 121.684 122.820 0.041 0.000 2.067 43 A HA -0.159 4.162 4.320 0.002 0.000 0.219 43 A C 1.861 179.439 177.584 -0.009 0.000 1.158 43 A CA 1.598 53.634 52.037 -0.001 0.000 0.661 43 A CB -0.631 18.346 19.000 -0.037 0.000 0.801 43 A HN 0.583 8.733 8.150 0.000 0.000 0.452 44 D N -0.161 120.244 120.400 0.008 0.000 2.162 44 D HA -0.084 4.557 4.640 0.002 0.000 0.203 44 D C 2.063 178.373 176.300 0.016 0.000 0.967 44 D CA 1.793 55.798 54.000 0.009 0.000 0.840 44 D CB -0.405 40.403 40.800 0.014 0.000 0.972 44 D HN 0.500 8.870 8.370 0.000 0.000 0.482 45 V N -1.985 117.950 119.914 0.034 0.000 3.354 45 V HA 0.490 4.611 4.120 0.002 0.000 0.258 45 V C 0.932 177.031 176.094 0.008 0.000 1.159 45 V CA 0.632 62.953 62.300 0.035 0.000 1.125 45 V CB -0.134 31.735 31.823 0.076 0.000 0.774 45 V HN 0.090 8.280 8.190 0.000 0.000 0.464 46 A N 0.843 123.653 122.820 -0.016 0.000 3.300 46 A HA 0.705 5.026 4.320 0.002 0.000 0.300 46 A C -2.962 174.592 177.584 -0.051 0.000 1.099 46 A CA -1.129 50.883 52.037 -0.042 0.000 0.846 46 A CB 0.121 19.078 19.000 -0.072 0.000 1.255 46 A HN 0.339 8.489 8.150 0.000 0.000 0.519 47 P HA 0.257 4.677 4.420 0.000 0.000 0.262 47 P C 1.245 178.506 177.300 -0.064 0.000 1.182 47 P CA 2.294 65.365 63.100 -0.048 0.000 0.761 47 P CB 0.706 32.382 31.700 -0.040 0.000 0.795 48 G N 1.318 110.073 108.800 -0.075 0.000 2.179 48 G HA2 -0.217 3.744 3.960 0.002 0.000 0.260 48 G HA3 -0.217 3.744 3.960 0.002 0.000 0.260 48 G C 0.139 174.965 174.900 -0.123 0.000 0.977 48 G CA -0.047 44.995 45.100 -0.097 0.000 0.641 48 G HN 0.503 8.793 8.290 0.000 0.000 0.533 49 K N 0.433 120.765 120.400 -0.113 0.000 2.095 49 K HA 0.770 5.091 4.320 0.002 0.000 0.252 49 K C -0.134 176.372 176.600 -0.157 0.000 0.977 49 K CA -0.373 55.811 56.287 -0.171 0.000 0.900 49 K CB 1.745 34.151 32.500 -0.156 0.000 1.060 49 K HN 0.124 8.374 8.250 0.000 0.000 0.449 50 S N 0.915 116.424 115.700 -0.318 0.000 2.568 50 S HA 0.480 4.951 4.470 0.002 0.000 0.293 50 S C -0.190 174.247 174.600 -0.273 0.000 1.089 50 S CA -0.819 57.192 58.200 -0.315 0.000 0.945 50 S CB 1.154 64.120 63.200 -0.390 0.000 1.077 50 S HN 0.310 8.620 8.310 0.000 0.000 0.485 51 I N 2.507 122.894 120.570 -0.306 0.000 2.556 51 I HA 0.510 4.681 4.170 0.002 0.000 0.284 51 I C 0.930 177.144 176.117 0.162 0.000 1.114 51 I CA 0.621 61.823 61.300 -0.163 0.000 1.418 51 I CB -0.042 37.795 38.000 -0.272 0.000 1.394 51 I HN 0.812 9.022 8.210 0.000 0.000 0.552 52 G N 2.637 111.573 108.800 0.227 0.000 2.556 52 G HA2 0.509 4.470 3.960 0.002 0.000 0.294 52 G HA3 0.509 4.470 3.960 0.002 0.000 0.294 52 G C -0.050 174.959 174.900 0.180 0.000 1.516 52 G CA 0.122 45.365 45.100 0.238 0.000 0.824 52 G HN 0.960 9.250 8.290 0.000 0.000 0.535 53 G N -0.111 108.798 108.800 0.181 0.000 2.179 53 G HA2 -0.185 3.776 3.960 0.002 0.000 0.220 53 G HA3 -0.185 3.776 3.960 0.002 0.000 0.220 53 G C -0.036 174.952 174.900 0.146 0.000 0.990 53 G CA 0.385 45.611 45.100 0.211 0.000 0.646 53 G HN 0.793 9.083 8.290 0.000 0.000 0.517 54 D N 0.263 120.743 120.400 0.133 0.000 2.344 54 D HA 0.392 5.033 4.640 0.002 0.000 0.244 54 D C 1.305 177.660 176.300 0.091 0.000 1.134 54 D CA -0.199 53.867 54.000 0.110 0.000 0.930 54 D CB 0.886 41.762 40.800 0.127 0.000 1.175 54 D HN 0.280 8.650 8.370 0.000 0.000 0.437 55 I N 1.266 121.877 120.570 0.068 0.000 2.752 55 I HA -0.126 4.045 4.170 0.002 0.000 0.289 55 I C 0.280 176.469 176.117 0.119 0.000 1.197 55 I CA 0.391 61.724 61.300 0.055 0.000 1.432 55 I CB 0.064 38.075 38.000 0.018 0.000 1.359 55 I HN 0.144 8.354 8.210 0.000 0.000 0.571 56 F N 6.053 125.992 119.950 -0.018 0.000 2.361 56 F HA 0.295 4.823 4.527 0.001 0.000 0.364 56 F C 1.029 176.807 175.800 -0.038 0.000 1.117 56 F CA -0.330 57.655 58.000 -0.025 0.000 1.071 56 F CB 1.260 40.256 39.000 -0.006 0.000 1.188 56 F HN 0.392 8.692 8.300 0.000 0.000 0.464 57 S N 3.910 119.212 115.700 -0.663 0.000 2.603 57 S HA -0.075 4.396 4.470 0.002 0.000 0.220 57 S C 0.538 174.712 174.600 -0.709 0.000 0.967 57 S CA 0.409 58.296 58.200 -0.521 0.000 0.920 57 S CB -0.765 62.233 63.200 -0.336 0.000 0.773 57 S HN 0.776 9.086 8.310 0.000 0.000 0.529 58 N N 1.706 119.571 118.700 -1.391 0.000 2.714 58 N HA -0.197 4.544 4.740 0.002 0.000 0.253 58 N C 0.571 175.778 175.510 -0.505 0.000 1.024 58 N CA 0.300 52.808 53.050 -0.904 0.000 0.726 58 N CB -1.015 37.140 38.487 -0.554 0.000 0.908 58 N HN 0.470 8.850 8.380 0.000 0.000 0.542 59 R N 0.026 120.233 120.500 -0.488 0.000 2.148 59 R HA -0.027 4.314 4.340 0.002 0.000 0.227 59 R C 0.781 176.972 176.300 -0.181 0.000 1.103 59 R CA 1.085 57.013 56.100 -0.287 0.000 0.983 59 R CB 0.060 30.199 30.300 -0.268 0.000 0.874 59 R HN 0.393 8.663 8.270 0.000 0.000 0.451 60 E N -0.244 119.870 120.200 -0.144 0.000 2.479 60 E HA 0.056 4.407 4.350 0.002 0.000 0.193 60 E C 0.834 177.382 176.600 -0.086 0.000 1.049 60 E CA 0.443 56.800 56.400 -0.071 0.000 0.870 60 E CB 0.690 30.396 29.700 0.009 0.000 0.944 60 E HN 0.465 8.825 8.360 0.000 0.000 0.492 61 G N 2.727 111.438 108.800 -0.148 0.000 2.249 61 G HA2 -0.322 3.639 3.960 0.002 0.000 0.273 61 G HA3 -0.322 3.639 3.960 0.002 0.000 0.273 61 G C 1.010 175.807 174.900 -0.171 0.000 1.036 61 G CA 0.702 45.707 45.100 -0.158 0.000 0.824 61 G HN 0.146 8.436 8.290 0.000 0.000 0.504 62 K N -0.933 119.334 120.400 -0.221 0.000 2.228 62 K HA 0.167 4.488 4.320 0.002 0.000 0.202 62 K C 1.546 177.891 176.600 -0.426 0.000 1.051 62 K CA 0.530 56.688 56.287 -0.215 0.000 0.960 62 K CB 0.103 32.576 32.500 -0.045 0.000 0.743 62 K HN 0.540 8.790 8.250 0.000 0.000 0.458 63 L N 3.197 124.006 121.223 -0.690 0.000 2.357 63 L HA 0.247 4.588 4.340 0.002 0.000 0.273 63 L C -2.123 174.521 176.870 -0.378 0.000 1.080 63 L CA -2.201 52.103 54.840 -0.894 0.000 0.803 63 L CB 0.741 41.806 42.059 -1.657 0.000 1.174 63 L HN -0.087 8.143 8.230 0.000 0.000 0.443 64 P HA 0.140 4.560 4.420 0.000 0.000 0.276 64 P C -0.366 177.064 177.300 0.216 0.000 1.230 64 P CA -0.124 63.019 63.100 0.071 0.000 0.776 64 P CB 1.120 32.903 31.700 0.139 0.000 0.888 65 G N 1.912 110.784 108.800 0.121 0.000 2.491 65 G HA2 0.633 4.594 3.960 0.002 0.000 0.327 65 G HA3 0.633 4.594 3.960 0.002 0.000 0.327 65 G C -1.099 173.834 174.900 0.055 0.000 1.189 65 G CA -0.527 44.647 45.100 0.122 0.000 0.956 65 G HN 0.613 8.903 8.290 0.000 0.000 0.491 66 K N -0.517 119.890 120.400 0.011 0.000 2.598 66 K HA 0.330 4.651 4.320 0.002 0.000 0.271 66 K C -0.114 176.461 176.600 -0.042 0.000 0.947 66 K CA -0.581 55.695 56.287 -0.019 0.000 0.854 66 K CB 1.625 34.106 32.500 -0.032 0.000 1.401 66 K HN 0.811 9.061 8.250 0.000 0.000 0.415 67 S N 1.087 116.765 115.700 -0.036 0.000 2.575 67 S HA 0.289 4.760 4.470 0.002 0.000 0.295 67 S C 1.016 175.578 174.600 -0.064 0.000 1.267 67 S CA 1.089 59.263 58.200 -0.043 0.000 1.074 67 S CB 0.350 63.530 63.200 -0.032 0.000 0.829 67 S HN 1.168 9.478 8.310 0.000 0.000 0.497 68 G N 2.534 111.290 108.800 -0.074 0.000 2.199 68 G HA2 -0.290 3.671 3.960 0.002 0.000 0.254 68 G HA3 -0.290 3.671 3.960 0.002 0.000 0.254 68 G C 0.077 174.890 174.900 -0.146 0.000 0.982 68 G CA 0.227 45.270 45.100 -0.095 0.000 0.632 68 G HN 1.027 9.317 8.290 0.000 0.000 0.529 69 R N 1.294 121.695 120.500 -0.165 0.000 2.312 69 R HA 0.600 4.941 4.340 0.002 0.000 0.311 69 R C 0.288 176.427 176.300 -0.270 0.000 1.004 69 R CA 0.482 56.416 56.100 -0.278 0.000 0.902 69 R CB 0.734 30.846 30.300 -0.313 0.000 1.073 69 R HN 0.342 8.612 8.270 0.000 0.000 0.457 70 T N 0.178 114.515 114.554 -0.362 0.000 2.916 70 T HA 0.581 4.931 4.350 0.002 0.000 0.292 70 T C -0.879 173.559 174.700 -0.437 0.000 1.064 70 T CA -0.806 61.137 62.100 -0.262 0.000 1.011 70 T CB 1.177 69.945 68.868 -0.166 0.000 1.152 70 T HN 0.590 8.830 8.240 0.000 0.000 0.510 71 W N -0.119 121.090 121.300 -0.152 0.000 2.799 71 W HA 0.780 5.441 4.660 0.002 0.000 0.349 71 W C 0.335 176.737 176.519 -0.195 0.000 1.100 71 W CA -0.983 56.265 57.345 -0.162 0.000 1.174 71 W CB 1.989 31.462 29.460 0.023 0.000 1.427 71 W HN 0.626 8.806 8.180 0.000 0.000 0.547 72 R N 0.753 121.167 120.500 -0.144 0.000 2.855 72 R HA 0.564 4.905 4.340 0.002 0.000 0.266 72 R C -0.977 175.177 176.300 -0.244 0.000 1.034 72 R CA -1.158 54.769 56.100 -0.289 0.000 0.944 72 R CB 2.720 32.623 30.300 -0.661 0.000 1.219 72 R HN 0.639 8.909 8.270 0.000 0.000 0.474 73 E N 0.077 120.270 120.200 -0.012 0.000 2.416 73 E HA 0.816 5.167 4.350 0.002 0.000 0.273 73 E C -1.734 174.988 176.600 0.204 0.000 0.935 73 E CA -1.226 55.233 56.400 0.098 0.000 0.784 73 E CB 2.263 31.995 29.700 0.054 0.000 1.301 73 E HN 0.575 8.934 8.360 0.000 0.000 0.454 74 A N 1.425 124.359 122.820 0.190 0.000 2.572 74 A HA 0.516 4.837 4.320 0.002 0.000 0.295 74 A C -1.634 176.044 177.584 0.155 0.000 1.072 74 A CA -0.939 51.168 52.037 0.116 0.000 0.691 74 A CB 1.509 20.383 19.000 -0.210 0.000 1.291 74 A HN 0.617 8.767 8.150 0.000 0.000 0.404 75 D N 1.100 121.633 120.400 0.223 0.000 2.345 75 D HA 0.499 5.140 4.640 0.002 0.000 0.247 75 D C -0.094 176.305 176.300 0.165 0.000 1.108 75 D CA 0.419 54.514 54.000 0.159 0.000 0.894 75 D CB 0.795 41.635 40.800 0.065 0.000 1.203 75 D HN 0.305 8.675 8.370 0.000 0.000 0.430 76 I N 2.236 122.815 120.570 0.015 0.000 2.603 76 I HA 0.198 4.369 4.170 0.002 0.000 0.300 76 I C 0.410 176.441 176.117 -0.144 0.000 1.017 76 I CA -0.534 60.666 61.300 -0.167 0.000 1.098 76 I CB 1.630 39.233 38.000 -0.663 0.000 1.279 76 I HN 0.368 8.578 8.210 0.000 0.000 0.437 77 N N 2.517 121.132 118.700 -0.142 0.000 2.850 77 N HA -0.284 4.457 4.740 0.002 0.000 0.249 77 N C -0.592 174.914 175.510 -0.007 0.000 1.060 77 N CA 0.775 53.769 53.050 -0.093 0.000 0.825 77 N CB -1.673 36.749 38.487 -0.107 0.000 1.132 77 N HN 0.652 9.032 8.380 0.000 0.000 0.564 78 Y N 1.029 121.273 120.300 -0.093 0.000 2.323 78 Y HA 0.509 5.059 4.550 0.001 0.000 0.331 78 Y C 1.709 177.547 175.900 -0.102 0.000 1.092 78 Y CA 0.869 58.922 58.100 -0.077 0.000 1.150 78 Y CB 0.997 39.415 38.460 -0.070 0.000 1.200 78 Y HN 0.160 8.440 8.280 0.000 0.000 0.472 79 T N -0.532 113.515 114.554 -0.846 0.000 3.115 79 T HA 0.329 4.680 4.350 0.002 0.000 0.256 79 T C 0.065 174.213 174.700 -0.919 0.000 0.970 79 T CA 0.506 62.207 62.100 -0.664 0.000 1.010 79 T CB -0.370 68.296 68.868 -0.338 0.000 1.151 79 T HN 0.665 8.905 8.240 0.000 0.000 0.479 80 S N -0.660 114.443 115.700 -0.997 0.000 2.643 80 S HA 0.717 5.188 4.470 0.002 0.000 0.270 80 S C 0.389 174.808 174.600 -0.302 0.000 1.166 80 S CA -0.113 57.750 58.200 -0.560 0.000 0.815 80 S CB 1.163 64.213 63.200 -0.250 0.000 1.139 80 S HN 1.747 10.057 8.310 0.000 0.000 0.472 81 G N 0.371 109.138 108.800 -0.056 0.000 2.584 81 G HA2 -0.056 3.905 3.960 0.002 0.000 0.229 81 G HA3 -0.056 3.905 3.960 0.002 0.000 0.229 81 G C -0.641 174.294 174.900 0.058 0.000 1.320 81 G CA -0.253 44.814 45.100 -0.055 0.000 0.891 81 G HN 1.100 9.390 8.290 0.000 0.000 0.573 82 F N 1.756 121.840 119.950 0.222 0.000 2.450 82 F HA 0.513 5.041 4.527 0.002 0.000 0.339 82 F C 1.818 177.793 175.800 0.291 0.000 1.146 82 F CA 0.081 58.219 58.000 0.231 0.000 1.267 82 F CB 0.527 39.606 39.000 0.132 0.000 1.178 82 F HN 0.470 8.770 8.300 0.000 0.000 0.585 83 R N 1.497 122.238 120.500 0.402 0.000 2.738 83 R HA 0.130 4.471 4.340 0.002 0.000 0.268 83 R C 0.080 176.512 176.300 0.219 0.000 1.062 83 R CA -0.498 55.754 56.100 0.253 0.000 1.158 83 R CB 0.278 30.661 30.300 0.138 0.000 1.046 83 R HN 0.730 9.000 8.270 0.000 0.000 0.493 84 N N -1.212 117.598 118.700 0.184 0.000 2.681 84 N HA 0.062 4.803 4.740 0.002 0.000 0.311 84 N C 0.016 175.551 175.510 0.042 0.000 1.303 84 N CA -0.669 52.446 53.050 0.108 0.000 0.926 84 N CB 0.355 38.913 38.487 0.117 0.000 1.136 84 N HN 0.440 8.820 8.380 0.000 0.000 0.592 85 S N -2.910 112.800 115.700 0.017 0.000 2.572 85 S HA 0.238 4.709 4.470 0.002 0.000 0.228 85 S C -0.826 173.786 174.600 0.022 0.000 0.963 85 S CA -0.576 57.623 58.200 -0.000 0.000 0.939 85 S CB -0.540 62.647 63.200 -0.022 0.000 0.804 85 S HN 0.466 8.776 8.310 0.000 0.000 0.480 86 D N 2.433 122.863 120.400 0.051 0.000 2.256 86 D HA 0.530 5.171 4.640 0.002 0.000 0.240 86 D C -0.041 176.310 176.300 0.086 0.000 1.062 86 D CA -0.265 53.800 54.000 0.109 0.000 0.832 86 D CB 1.063 41.932 40.800 0.116 0.000 1.135 86 D HN 0.119 8.489 8.370 0.000 0.000 0.484 87 R N 1.428 122.014 120.500 0.143 0.000 2.740 87 R HA 0.555 4.896 4.340 0.002 0.000 0.273 87 R C -0.652 175.838 176.300 0.315 0.000 0.998 87 R CA -0.834 55.343 56.100 0.129 0.000 0.900 87 R CB 2.354 32.624 30.300 -0.049 0.000 1.223 87 R HN 0.464 8.734 8.270 0.000 0.000 0.466 88 I N 2.340 123.079 120.570 0.281 0.000 2.460 88 I HA 0.388 4.559 4.170 0.002 0.000 0.298 88 I C -1.077 175.208 176.117 0.279 0.000 0.989 88 I CA -0.952 60.558 61.300 0.350 0.000 1.173 88 I CB 1.029 39.239 38.000 0.349 0.000 1.338 88 I HN 0.227 8.437 8.210 0.000 0.000 0.456 89 L N 8.172 129.569 121.223 0.290 0.000 2.362 89 L HA 0.481 4.822 4.340 0.002 0.000 0.275 89 L C -1.042 176.158 176.870 0.549 0.000 0.998 89 L CA -0.694 54.268 54.840 0.204 0.000 0.820 89 L CB 0.943 42.909 42.059 -0.155 0.000 1.270 89 L HN 0.607 8.837 8.230 0.000 0.000 0.415 90 Y N 0.048 120.608 120.300 0.433 0.000 2.470 90 Y HA 0.740 5.291 4.550 0.001 0.000 0.341 90 Y C -0.066 175.879 175.900 0.075 0.000 1.021 90 Y CA -1.224 57.085 58.100 0.349 0.000 1.025 90 Y CB 1.399 40.015 38.460 0.259 0.000 1.266 90 Y HN 0.590 8.870 8.280 0.000 0.000 0.448 91 S N 0.657 116.147 115.700 -0.350 0.000 2.713 91 S HA 0.354 4.825 4.470 0.002 0.000 0.283 91 S C 0.827 174.891 174.600 -0.894 0.000 1.161 91 S CA -0.141 57.465 58.200 -0.991 0.000 0.999 91 S CB 1.210 63.432 63.200 -1.630 0.000 1.039 91 S HN 1.082 9.392 8.310 0.000 0.000 0.548 92 S N -0.042 115.147 115.700 -0.850 0.000 2.474 92 S HA -0.098 4.373 4.470 0.002 0.000 0.235 92 S C 0.712 174.754 174.600 -0.930 0.000 0.997 92 S CA 0.848 58.554 58.200 -0.823 0.000 0.949 92 S CB -0.752 62.147 63.200 -0.502 0.000 0.766 92 S HN 0.885 9.195 8.310 0.000 0.000 0.517 93 D N -0.873 119.083 120.400 -0.740 0.000 2.427 93 D HA 0.071 4.712 4.640 0.002 0.000 0.224 93 D C -0.335 175.766 176.300 -0.333 0.000 1.157 93 D CA -0.716 52.996 54.000 -0.481 0.000 0.828 93 D CB -1.246 39.407 40.800 -0.245 0.000 0.974 93 D HN 0.602 8.972 8.370 0.000 0.000 0.498 94 W N 0.069 121.289 121.300 -0.135 0.000 3.750 94 W HA -0.229 4.432 4.660 0.001 0.000 0.329 94 W C -0.355 176.180 176.519 0.027 0.000 1.247 94 W CA -0.432 56.891 57.345 -0.037 0.000 0.698 94 W CB -2.298 27.125 29.460 -0.061 0.000 2.324 94 W HN 0.060 8.240 8.180 0.000 0.000 1.357 95 L N 1.446 122.710 121.223 0.069 0.000 2.417 95 L HA 0.497 4.838 4.340 0.002 0.000 0.268 95 L C 0.940 178.041 176.870 0.384 0.000 1.158 95 L CA -0.378 54.585 54.840 0.206 0.000 0.819 95 L CB 0.399 42.596 42.059 0.231 0.000 1.112 95 L HN -0.066 8.164 8.230 0.000 0.000 0.458 96 I N 2.062 122.860 120.570 0.381 0.000 2.499 96 I HA 0.361 4.532 4.170 0.002 0.000 0.288 96 I C -1.095 175.216 176.117 0.324 0.000 1.048 96 I CA -0.608 60.949 61.300 0.427 0.000 1.062 96 I CB 1.873 40.049 38.000 0.294 0.000 1.238 96 I HN 0.391 8.601 8.210 0.000 0.000 0.426 97 Y N 4.501 124.954 120.300 0.254 0.000 2.630 97 Y HA 0.585 5.135 4.550 0.001 0.000 0.337 97 Y C -0.192 175.785 175.900 0.128 0.000 1.051 97 Y CA -0.889 57.298 58.100 0.146 0.000 1.121 97 Y CB 2.136 40.633 38.460 0.063 0.000 1.299 97 Y HN 0.439 8.719 8.280 0.000 0.000 0.498 98 K N -0.774 119.749 120.400 0.205 0.000 2.482 98 K HA 0.810 5.131 4.320 0.002 0.000 0.257 98 K C -1.452 175.152 176.600 0.007 0.000 0.969 98 K CA -0.948 55.361 56.287 0.036 0.000 0.842 98 K CB 2.429 34.603 32.500 -0.543 0.000 1.359 98 K HN 0.541 8.791 8.250 0.000 0.000 0.441 99 T N -0.084 114.426 114.554 -0.072 0.000 2.893 99 T HA 0.326 4.677 4.350 0.002 0.000 0.293 99 T C -0.077 174.553 174.700 -0.117 0.000 1.027 99 T CA -0.400 61.543 62.100 -0.262 0.000 0.988 99 T CB 1.454 69.970 68.868 -0.587 0.000 1.043 99 T HN 0.767 9.007 8.240 0.000 0.000 0.461 100 T N -0.250 114.234 114.554 -0.116 0.000 3.084 100 T HA 0.243 4.594 4.350 0.002 0.000 0.270 100 T C 0.189 174.868 174.700 -0.036 0.000 1.008 100 T CA -0.073 62.031 62.100 0.006 0.000 0.900 100 T CB -0.081 68.812 68.868 0.041 0.000 1.084 100 T HN 0.630 8.870 8.240 0.000 0.000 0.538 101 D N 0.064 120.400 120.400 -0.105 0.000 2.804 101 D HA 0.089 4.730 4.640 0.002 0.000 0.308 101 D C 0.174 176.464 176.300 -0.016 0.000 1.371 101 D CA -0.719 53.248 54.000 -0.055 0.000 0.823 101 D CB -1.368 39.393 40.800 -0.065 0.000 1.126 101 D HN 0.514 8.884 8.370 0.000 0.000 0.467 102 H N 0.997 119.934 119.070 -0.221 0.000 2.672 102 H HA -0.296 4.261 4.556 0.001 0.000 0.325 102 H C -0.550 174.742 175.328 -0.060 0.000 1.158 102 H CA 0.905 56.819 56.048 -0.222 0.000 1.134 102 H CB -1.270 28.488 29.762 -0.007 0.000 1.553 102 H HN 0.437 8.717 8.280 0.000 0.000 0.419 103 Y N -2.518 117.632 120.300 -0.251 0.000 4.668 103 Y HA -0.391 4.160 4.550 0.001 0.000 0.234 103 Y C 1.648 177.343 175.900 -0.342 0.000 1.056 103 Y CA 1.324 59.195 58.100 -0.381 0.000 2.025 103 Y CB -2.070 36.370 38.460 -0.033 0.000 1.613 103 Y HN 0.528 8.808 8.280 0.000 0.000 0.653 104 Q N 0.263 119.957 119.800 -0.177 0.000 2.096 104 Q HA 0.011 4.352 4.340 0.002 0.000 0.197 104 Q C 1.112 177.015 176.000 -0.163 0.000 0.964 104 Q CA 1.572 57.320 55.803 -0.092 0.000 0.838 104 Q CB 0.262 28.975 28.738 -0.042 0.000 0.906 104 Q HN 0.612 8.882 8.270 0.000 0.000 0.444 105 T N -2.164 112.192 114.554 -0.330 0.000 2.906 105 T HA 0.641 4.992 4.350 0.002 0.000 0.295 105 T C -0.882 173.490 174.700 -0.547 0.000 1.061 105 T CA -0.812 61.137 62.100 -0.252 0.000 1.000 105 T CB 1.340 70.148 68.868 -0.100 0.000 1.103 105 T HN -0.046 8.194 8.240 0.000 0.000 0.486 106 F N 0.200 120.165 119.950 0.026 0.000 2.551 106 F HA 0.650 5.178 4.527 0.001 0.000 0.316 106 F C 0.417 176.279 175.800 0.105 0.000 1.089 106 F CA -0.733 57.303 58.000 0.060 0.000 0.915 106 F CB 2.856 41.893 39.000 0.061 0.000 1.186 106 F HN 0.608 8.908 8.300 0.000 0.000 0.456 107 T N 2.006 116.697 114.554 0.227 0.000 2.824 107 T HA 0.255 4.606 4.350 0.002 0.000 0.282 107 T C -0.656 174.003 174.700 -0.069 0.000 0.993 107 T CA -0.934 61.207 62.100 0.069 0.000 0.967 107 T CB 1.412 70.243 68.868 -0.061 0.000 0.960 107 T HN 0.480 8.720 8.240 0.000 0.000 0.441 108 K N 3.535 123.735 120.400 -0.334 0.000 2.339 108 K HA 0.306 4.627 4.320 0.002 0.000 0.286 108 K C 0.739 177.133 176.600 -0.344 0.000 1.050 108 K CA -0.240 55.566 56.287 -0.802 0.000 0.956 108 K CB 0.182 32.171 32.500 -0.853 0.000 0.990 108 K HN 0.740 8.990 8.250 0.000 0.000 0.475 109 I N 0.297 120.717 120.570 -0.250 0.000 4.327 109 I HA 0.303 4.474 4.170 0.002 0.000 0.331 109 I C -0.074 176.019 176.117 -0.040 0.000 1.348 109 I CA -0.722 60.516 61.300 -0.102 0.000 1.152 109 I CB 0.381 38.347 38.000 -0.057 0.000 1.151 109 I HN 0.324 8.534 8.210 0.000 0.000 0.410 110 R N 0.000 120.477 120.500 -0.038 0.000 2.786 110 R HA 0.000 4.341 4.340 0.002 0.000 0.208 110 R CA 0.000 56.113 56.100 0.021 0.000 0.921 110 R CB 0.000 30.350 30.300 0.084 0.000 0.687 110 R HN 0.000 8.270 8.270 0.000 0.000 0.535