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 1hos_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 1 P C 0.000 177.314 177.300 0.024 0.000 1.155 1 P CA 0.000 63.119 63.100 0.032 0.000 0.800 1 P CB 0.000 31.717 31.700 0.029 0.000 0.726 2 Q N 0.754 120.571 119.800 0.028 0.000 2.320 2 Q HA 0.599 4.938 4.340 -0.000 0.000 0.268 2 Q C -1.062 174.960 176.000 0.036 0.000 1.023 2 Q CA -0.559 55.262 55.803 0.031 0.000 0.744 2 Q CB 1.038 29.798 28.738 0.037 0.000 1.246 2 Q HN 0.360 8.630 8.270 -0.000 0.000 0.462 3 I N 3.625 124.213 120.570 0.030 0.000 2.330 3 I HA 0.283 4.453 4.170 -0.000 0.000 0.289 3 I C 0.631 176.772 176.117 0.040 0.000 1.001 3 I CA -0.756 60.565 61.300 0.034 0.000 1.193 3 I CB 1.412 39.421 38.000 0.014 0.000 1.345 3 I HN 0.561 8.771 8.210 -0.000 0.000 0.461 4 T N 3.460 118.061 114.554 0.078 0.000 2.882 4 T HA 0.452 4.802 4.350 -0.000 0.000 0.287 4 T C 0.412 175.115 174.700 0.005 0.000 1.014 4 T CA -0.641 61.511 62.100 0.086 0.000 1.049 4 T CB 1.400 70.437 68.868 0.281 0.000 1.001 4 T HN 0.486 8.726 8.240 -0.000 0.000 0.525 5 L N 0.904 122.023 121.223 -0.174 0.000 2.912 5 L HA 0.313 4.653 4.340 -0.000 0.000 0.240 5 L C 0.818 177.509 176.870 -0.298 0.000 1.262 5 L CA -0.541 54.173 54.840 -0.210 0.000 1.058 5 L CB -0.472 41.455 42.059 -0.221 0.000 1.383 5 L HN 0.771 9.001 8.230 -0.000 0.000 0.512 6 W N 0.546 121.845 121.300 -0.002 0.000 2.519 6 W HA -0.031 4.629 4.660 -0.001 0.000 0.266 6 W C 1.461 177.978 176.519 -0.004 0.000 1.253 6 W CA 0.079 57.423 57.345 -0.002 0.000 1.274 6 W CB 0.298 29.757 29.460 -0.000 0.000 1.114 6 W HN 0.266 8.446 8.180 -0.000 0.000 0.596 7 Q N -0.147 119.739 119.800 0.143 0.000 2.484 7 Q HA 0.409 4.748 4.340 -0.000 0.000 0.285 7 Q C -0.485 175.534 176.000 0.033 0.000 1.097 7 Q CA -1.074 54.782 55.803 0.089 0.000 0.802 7 Q CB 0.912 29.709 28.738 0.099 0.000 1.444 7 Q HN 0.022 8.292 8.270 -0.000 0.000 0.429 8 R N 1.596 122.106 120.500 0.018 0.000 2.585 8 R HA 0.111 4.451 4.340 -0.000 0.000 0.275 8 R C -1.770 174.531 176.300 0.001 0.000 1.018 8 R CA -0.844 55.255 56.100 -0.001 0.000 1.072 8 R CB 0.030 30.329 30.300 -0.002 0.000 0.953 8 R HN 0.434 8.704 8.270 -0.000 0.000 0.419 9 P HA 0.062 4.482 4.420 -0.000 0.000 0.252 9 P C -0.750 176.545 177.300 -0.007 0.000 1.727 9 P CA 0.267 63.363 63.100 -0.007 0.000 1.134 9 P CB 0.127 31.816 31.700 -0.018 0.000 1.876 10 L N 2.882 124.105 121.223 -0.001 0.000 2.307 10 L HA 0.557 4.897 4.340 -0.000 0.000 0.282 10 L C 0.552 177.420 176.870 -0.002 0.000 1.051 10 L CA -0.776 54.063 54.840 -0.002 0.000 0.804 10 L CB 1.906 43.966 42.059 0.001 0.000 1.197 10 L HN 0.077 8.307 8.230 -0.000 0.000 0.431 11 V N 1.709 121.620 119.914 -0.005 0.000 3.102 11 V HA 0.461 4.581 4.120 -0.000 0.000 0.312 11 V C -0.198 175.896 176.094 0.000 0.000 1.135 11 V CA -0.334 61.965 62.300 -0.003 0.000 1.022 11 V CB 2.963 34.779 31.823 -0.012 0.000 1.056 11 V HN 0.773 8.963 8.190 -0.000 0.000 0.436 12 T N 5.200 119.758 114.554 0.007 0.000 2.817 12 T HA 0.582 4.932 4.350 -0.000 0.000 0.293 12 T C -0.289 174.417 174.700 0.009 0.000 0.964 12 T CA 0.135 62.239 62.100 0.007 0.000 1.085 12 T CB 0.259 69.133 68.868 0.011 0.000 0.921 12 T HN 0.619 8.859 8.240 -0.000 0.000 0.502 13 I N 0.064 120.637 120.570 0.004 0.000 2.740 13 I HA 0.731 4.901 4.170 -0.000 0.000 0.303 13 I C -0.619 175.499 176.117 0.002 0.000 1.044 13 I CA -1.188 60.115 61.300 0.005 0.000 1.064 13 I CB 2.186 40.184 38.000 -0.002 0.000 1.249 13 I HN 0.353 8.563 8.210 -0.000 0.000 0.433 14 K N 6.060 126.462 120.400 0.004 0.000 2.450 14 K HA 0.665 4.985 4.320 -0.000 0.000 0.257 14 K C -1.900 174.697 176.600 -0.005 0.000 0.953 14 K CA -0.637 55.650 56.287 -0.001 0.000 0.844 14 K CB 2.023 34.526 32.500 0.004 0.000 1.103 14 K HN 0.859 9.109 8.250 -0.000 0.000 0.429 15 I N 2.629 123.189 120.570 -0.016 0.000 2.607 15 I HA 0.341 4.510 4.170 -0.000 0.000 0.290 15 I C 0.238 176.334 176.117 -0.036 0.000 1.129 15 I CA -0.041 61.244 61.300 -0.025 0.000 1.042 15 I CB 1.746 39.726 38.000 -0.034 0.000 1.242 15 I HN 0.876 9.086 8.210 -0.000 0.000 0.421 16 G N 4.961 113.741 108.800 -0.034 0.000 2.395 16 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.300 16 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.300 16 G C 1.013 175.896 174.900 -0.028 0.000 0.998 16 G CA 0.603 45.681 45.100 -0.037 0.000 1.046 16 G HN 2.088 10.378 8.290 -0.000 0.000 0.513 17 G N -2.005 106.784 108.800 -0.018 0.000 2.184 17 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.264 17 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.264 17 G C 0.254 175.144 174.900 -0.016 0.000 0.975 17 G CA 1.284 46.376 45.100 -0.014 0.000 0.642 17 G HN 1.186 9.476 8.290 -0.000 0.000 0.536 18 Q N -0.841 118.947 119.800 -0.021 0.000 2.351 18 Q HA 0.773 5.113 4.340 -0.000 0.000 0.273 18 Q C -0.106 175.884 176.000 -0.018 0.000 1.077 18 Q CA -0.903 54.887 55.803 -0.021 0.000 0.843 18 Q CB 1.992 30.712 28.738 -0.031 0.000 1.367 18 Q HN 0.266 8.536 8.270 -0.000 0.000 0.449 19 L N 1.533 122.747 121.223 -0.015 0.000 2.307 19 L HA 0.616 4.956 4.340 -0.000 0.000 0.284 19 L C -0.495 176.367 176.870 -0.013 0.000 1.023 19 L CA -0.538 54.295 54.840 -0.011 0.000 0.810 19 L CB 1.364 43.419 42.059 -0.007 0.000 1.231 19 L HN 0.481 8.711 8.230 -0.000 0.000 0.423 20 K N 1.596 121.988 120.400 -0.012 0.000 2.533 20 K HA 0.481 4.800 4.320 -0.000 0.000 0.272 20 K C -1.342 175.252 176.600 -0.010 0.000 0.985 20 K CA -0.809 55.470 56.287 -0.014 0.000 0.876 20 K CB 2.835 35.322 32.500 -0.021 0.000 1.452 20 K HN 0.454 8.704 8.250 -0.000 0.000 0.439 21 E N 0.499 120.693 120.200 -0.010 0.000 2.191 21 E HA 0.648 4.998 4.350 -0.000 0.000 0.274 21 E C -1.354 175.240 176.600 -0.010 0.000 0.948 21 E CA -0.771 55.625 56.400 -0.007 0.000 0.802 21 E CB 1.905 31.602 29.700 -0.005 0.000 1.137 21 E HN 0.535 8.895 8.360 -0.000 0.000 0.397 22 A N 2.418 125.232 122.820 -0.010 0.000 2.498 22 A HA 0.519 4.839 4.320 -0.000 0.000 0.298 22 A C -1.538 176.039 177.584 -0.012 0.000 1.075 22 A CA -0.751 51.278 52.037 -0.012 0.000 0.714 22 A CB 1.059 20.051 19.000 -0.013 0.000 1.299 22 A HN 0.518 8.668 8.150 -0.000 0.000 0.407 23 L N 1.403 122.618 121.223 -0.013 0.000 2.319 23 L HA 0.458 4.797 4.340 -0.000 0.000 0.280 23 L C -0.829 176.030 176.870 -0.017 0.000 1.099 23 L CA -0.291 54.541 54.840 -0.015 0.000 0.828 23 L CB 0.515 42.565 42.059 -0.015 0.000 1.150 23 L HN 0.552 8.782 8.230 -0.000 0.000 0.442 24 L N 5.370 126.581 121.223 -0.020 0.000 2.342 24 L HA 0.284 4.623 4.340 -0.000 0.000 0.285 24 L C -0.501 176.355 176.870 -0.023 0.000 1.095 24 L CA 0.326 55.152 54.840 -0.024 0.000 0.843 24 L CB 0.116 42.158 42.059 -0.028 0.000 1.201 24 L HN 0.576 8.806 8.230 -0.000 0.000 0.445 25 D N 1.058 121.446 120.400 -0.020 0.000 2.453 25 D HA 0.182 4.822 4.640 -0.000 0.000 0.238 25 D C 1.184 177.474 176.300 -0.017 0.000 1.088 25 D CA -0.168 53.820 54.000 -0.020 0.000 0.854 25 D CB 1.280 42.069 40.800 -0.017 0.000 1.076 25 D HN 0.581 8.951 8.370 -0.000 0.000 0.533 26 T N -0.020 114.521 114.554 -0.021 0.000 3.072 26 T HA 0.054 4.404 4.350 -0.000 0.000 0.266 26 T C 1.542 176.232 174.700 -0.017 0.000 1.127 26 T CA 0.484 62.573 62.100 -0.017 0.000 1.107 26 T CB 0.085 68.941 68.868 -0.020 0.000 0.910 26 T HN 0.322 8.562 8.240 -0.000 0.000 0.513 27 G N 0.334 109.123 108.800 -0.019 0.000 3.284 27 G HA2 0.569 4.529 3.960 -0.000 0.000 0.236 27 G HA3 0.569 4.529 3.960 -0.000 0.000 0.236 27 G C 0.229 175.124 174.900 -0.009 0.000 1.158 27 G CA -0.043 45.047 45.100 -0.017 0.000 0.774 27 G HN 0.782 9.072 8.290 -0.000 0.000 0.545 28 A N 0.180 122.996 122.820 -0.007 0.000 2.319 28 A HA 0.572 4.892 4.320 -0.000 0.000 0.310 28 A C 0.402 177.988 177.584 0.003 0.000 1.152 28 A CA -0.514 51.522 52.037 -0.001 0.000 0.783 28 A CB 1.183 20.182 19.000 -0.001 0.000 1.184 28 A HN 0.010 8.160 8.150 -0.000 0.000 0.474 29 D N 0.809 121.213 120.400 0.007 0.000 2.149 29 D HA -0.026 4.614 4.640 -0.000 0.000 0.201 29 D C 0.027 176.335 176.300 0.012 0.000 0.972 29 D CA 1.425 55.430 54.000 0.009 0.000 0.835 29 D CB 0.314 41.120 40.800 0.011 0.000 0.966 29 D HN 0.611 8.981 8.370 -0.000 0.000 0.476 30 D N -0.228 120.181 120.400 0.015 0.000 2.326 30 D HA 0.257 4.897 4.640 -0.000 0.000 0.248 30 D C -0.269 176.041 176.300 0.017 0.000 1.001 30 D CA -0.168 53.844 54.000 0.020 0.000 0.961 30 D CB 1.741 42.557 40.800 0.027 0.000 1.183 30 D HN -0.217 8.153 8.370 -0.000 0.000 0.502 31 T N 0.522 115.088 114.554 0.021 0.000 2.767 31 T HA 0.381 4.731 4.350 -0.000 0.000 0.288 31 T C -0.460 174.251 174.700 0.018 0.000 0.963 31 T CA -0.457 61.652 62.100 0.015 0.000 1.019 31 T CB 1.256 70.134 68.868 0.017 0.000 0.923 31 T HN 0.047 8.287 8.240 -0.000 0.000 0.468 32 V N 6.039 125.959 119.914 0.009 0.000 2.577 32 V HA 0.629 4.749 4.120 -0.000 0.000 0.303 32 V C -1.134 174.956 176.094 -0.005 0.000 1.042 32 V CA -0.731 61.574 62.300 0.009 0.000 0.872 32 V CB 1.184 33.014 31.823 0.011 0.000 0.998 32 V HN 0.757 8.947 8.190 -0.000 0.000 0.423 33 L N 4.572 125.786 121.223 -0.015 0.000 2.313 33 L HA 0.639 4.979 4.340 -0.000 0.000 0.268 33 L C 0.403 177.250 176.870 -0.039 0.000 1.010 33 L CA -0.922 53.901 54.840 -0.030 0.000 0.814 33 L CB 1.864 43.897 42.059 -0.044 0.000 1.304 33 L HN 0.570 8.800 8.230 -0.000 0.000 0.441 34 E N 0.350 120.525 120.200 -0.041 0.000 2.442 34 E HA -0.043 4.307 4.350 -0.000 0.000 0.260 34 E C -0.549 176.015 176.600 -0.061 0.000 1.148 34 E CA -0.006 56.367 56.400 -0.045 0.000 0.976 34 E CB 0.446 30.121 29.700 -0.041 0.000 0.967 34 E HN 0.403 8.763 8.360 -0.000 0.000 0.454 35 E N 1.742 121.902 120.200 -0.066 0.000 2.324 35 E HA 0.073 4.423 4.350 -0.000 0.000 0.271 35 E C -0.322 176.227 176.600 -0.086 0.000 1.028 35 E CA 0.051 56.400 56.400 -0.085 0.000 0.890 35 E CB 0.342 29.992 29.700 -0.082 0.000 1.004 35 E HN 0.322 8.682 8.360 -0.000 0.000 0.431 36 M N 1.229 120.763 119.600 -0.111 0.000 2.791 36 M HA 0.497 4.977 4.480 -0.000 0.000 0.286 36 M C -0.738 175.491 176.300 -0.118 0.000 1.238 36 M CA -1.063 54.176 55.300 -0.101 0.000 0.762 36 M CB 1.785 34.323 32.600 -0.104 0.000 1.758 36 M HN 0.261 8.551 8.290 -0.000 0.000 0.447 37 S N 1.208 116.851 115.700 -0.096 0.000 2.423 37 S HA 0.620 5.090 4.470 -0.000 0.000 0.317 37 S C -1.339 173.194 174.600 -0.112 0.000 1.065 37 S CA -0.625 57.526 58.200 -0.082 0.000 1.111 37 S CB 0.106 63.281 63.200 -0.042 0.000 0.968 37 S HN 0.508 8.818 8.310 -0.000 0.000 0.474 38 L N 7.771 128.882 121.223 -0.186 0.000 2.341 38 L HA 0.695 5.035 4.340 -0.000 0.000 0.278 38 L C -2.149 174.637 176.870 -0.140 0.000 1.005 38 L CA -1.748 52.934 54.840 -0.264 0.000 0.818 38 L CB 1.666 43.364 42.059 -0.601 0.000 1.259 38 L HN 0.462 8.692 8.230 -0.000 0.000 0.418 39 P HA 0.573 4.993 4.420 -0.000 0.000 0.275 39 P C -0.233 177.199 177.300 0.220 0.000 1.228 39 P CA 0.025 63.178 63.100 0.089 0.000 0.786 39 P CB 1.330 33.063 31.700 0.056 0.000 0.927 40 G N 0.917 109.876 108.800 0.265 0.000 2.331 40 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.479 40 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.479 40 G C -1.369 173.709 174.900 0.296 0.000 1.262 40 G CA -0.914 44.357 45.100 0.285 0.000 1.029 40 G HN 0.764 9.054 8.290 -0.000 0.000 0.487 41 R N -0.266 120.311 120.500 0.128 0.000 2.598 41 R HA 0.745 5.085 4.340 -0.000 0.000 0.279 41 R C -0.614 175.565 176.300 -0.201 0.000 0.984 41 R CA -0.753 55.300 56.100 -0.079 0.000 0.999 41 R CB 0.860 31.086 30.300 -0.122 0.000 1.114 41 R HN 0.919 9.189 8.270 -0.000 0.000 0.493 42 W N 3.089 124.150 121.300 -0.399 0.000 3.132 42 W HA 0.402 5.062 4.660 -0.000 0.000 0.337 42 W C -1.255 175.092 176.519 -0.288 0.000 1.082 42 W CA -1.056 55.923 57.345 -0.611 0.000 1.242 42 W CB 0.402 29.266 29.460 -0.994 0.000 1.354 42 W HN 0.292 8.472 8.180 -0.000 0.000 0.461 43 K N 2.921 123.283 120.400 -0.063 0.000 2.258 43 K HA 0.288 4.608 4.320 -0.000 0.000 0.264 43 K C -2.162 174.521 176.600 0.139 0.000 1.007 43 K CA -1.373 54.878 56.287 -0.060 0.000 0.941 43 K CB 0.726 33.204 32.500 -0.038 0.000 0.966 43 K HN 0.069 8.319 8.250 -0.000 0.000 0.480 44 P HA 0.156 4.576 4.420 -0.000 0.000 0.272 44 P C -0.600 176.777 177.300 0.128 0.000 1.223 44 P CA 0.117 63.350 63.100 0.223 0.000 0.784 44 P CB 0.716 32.523 31.700 0.179 0.000 0.923 45 K N 1.381 121.856 120.400 0.125 0.000 2.615 45 K HA 0.642 4.962 4.320 -0.000 0.000 0.291 45 K C -1.730 174.927 176.600 0.095 0.000 1.017 45 K CA -0.672 55.667 56.287 0.086 0.000 0.882 45 K CB 1.238 33.784 32.500 0.077 0.000 1.522 45 K HN 0.304 8.554 8.250 -0.000 0.000 0.412 46 M N 2.823 122.474 119.600 0.084 0.000 2.484 46 M HA 0.527 5.007 4.480 -0.000 0.000 0.289 46 M C -0.734 175.625 176.300 0.098 0.000 1.206 46 M CA -0.738 54.632 55.300 0.116 0.000 0.892 46 M CB 2.183 34.863 32.600 0.134 0.000 1.712 46 M HN 0.550 8.840 8.290 -0.000 0.000 0.462 47 I N -1.476 119.164 120.570 0.117 0.000 3.042 47 I HA 1.084 5.253 4.170 -0.000 0.000 0.310 47 I C -0.402 175.789 176.117 0.123 0.000 1.117 47 I CA -0.928 60.426 61.300 0.089 0.000 1.003 47 I CB 2.259 40.297 38.000 0.064 0.000 1.228 47 I HN 0.686 8.896 8.210 -0.000 0.000 0.443 48 G N 0.465 109.320 108.800 0.092 0.000 2.498 48 G HA2 0.792 4.751 3.960 -0.000 0.000 0.312 48 G HA3 0.792 4.751 3.960 -0.000 0.000 0.312 48 G C -0.717 174.220 174.900 0.062 0.000 1.230 48 G CA -0.421 44.742 45.100 0.104 0.000 0.968 48 G HN 1.126 9.416 8.290 -0.000 0.000 0.481 49 G N -0.670 108.164 108.800 0.057 0.000 3.000 49 G HA2 0.562 4.522 3.960 -0.000 0.000 0.170 49 G HA3 0.562 4.522 3.960 -0.000 0.000 0.170 49 G C -0.537 174.380 174.900 0.029 0.000 1.160 49 G CA -0.193 44.926 45.100 0.032 0.000 0.945 49 G HN 1.243 9.533 8.290 -0.000 0.000 0.593 50 I N -1.770 118.810 120.570 0.016 0.000 2.499 50 I HA 0.689 4.858 4.170 -0.000 0.000 0.296 50 I C 1.087 177.212 176.117 0.014 0.000 0.992 50 I CA 0.411 61.720 61.300 0.014 0.000 1.297 50 I CB 1.656 39.659 38.000 0.004 0.000 1.410 50 I HN 1.576 9.786 8.210 -0.000 0.000 0.507 51 G N 3.066 111.876 108.800 0.017 0.000 2.420 51 G HA2 0.002 3.961 3.960 -0.000 0.000 0.221 51 G HA3 0.002 3.961 3.960 -0.000 0.000 0.221 51 G C 0.513 175.422 174.900 0.015 0.000 1.117 51 G CA -0.112 44.991 45.100 0.006 0.000 0.657 51 G HN 1.935 10.226 8.290 -0.000 0.000 0.512 52 G N -0.849 107.976 108.800 0.043 0.000 2.564 52 G HA2 0.616 4.576 3.960 -0.000 0.000 0.139 52 G HA3 0.616 4.576 3.960 -0.000 0.000 0.139 52 G C -0.899 174.107 174.900 0.178 0.000 1.147 52 G CA 0.165 45.336 45.100 0.118 0.000 1.031 52 G HN 1.733 10.023 8.290 -0.000 0.000 0.482 53 F N 0.392 120.342 119.950 0.001 0.000 2.576 53 F HA 0.888 5.414 4.527 -0.000 0.000 0.313 53 F C -0.342 175.460 175.800 0.003 0.000 1.078 53 F CA -1.762 56.240 58.000 0.003 0.000 0.921 53 F CB 1.388 40.391 39.000 0.005 0.000 1.232 53 F HN 0.719 9.019 8.300 -0.000 0.000 0.459 54 I N -0.248 120.379 120.570 0.095 0.000 2.892 54 I HA 0.636 4.806 4.170 -0.000 0.000 0.306 54 I C -0.937 175.243 176.117 0.105 0.000 1.078 54 I CA -1.175 60.125 61.300 -0.001 0.000 1.032 54 I CB 2.121 40.108 38.000 -0.022 0.000 1.229 54 I HN 0.498 8.708 8.210 -0.000 0.000 0.435 55 K N 3.459 123.900 120.400 0.068 0.000 2.183 55 K HA 0.637 4.957 4.320 -0.000 0.000 0.274 55 K C -0.878 175.752 176.600 0.050 0.000 1.009 55 K CA -0.353 55.991 56.287 0.094 0.000 0.888 55 K CB 1.740 34.295 32.500 0.092 0.000 1.078 55 K HN 0.694 8.944 8.250 -0.000 0.000 0.459 56 V N 0.919 120.870 119.914 0.060 0.000 3.074 56 V HA 0.636 4.756 4.120 -0.000 0.000 0.314 56 V C -0.444 175.676 176.094 0.045 0.000 1.117 56 V CA -1.285 61.033 62.300 0.031 0.000 1.014 56 V CB 1.841 33.691 31.823 0.046 0.000 1.057 56 V HN 0.648 8.838 8.190 -0.000 0.000 0.438 57 R N 1.562 122.060 120.500 -0.005 0.000 2.207 57 R HA 0.427 4.767 4.340 -0.000 0.000 0.334 57 R C -0.582 175.803 176.300 0.142 0.000 1.013 57 R CA -0.441 55.671 56.100 0.019 0.000 0.858 57 R CB 1.239 31.310 30.300 -0.380 0.000 1.094 57 R HN 0.725 8.995 8.270 -0.000 0.000 0.457 58 Q N 2.958 122.848 119.800 0.150 0.000 2.295 58 Q HA 0.121 4.460 4.340 -0.000 0.000 0.259 58 Q C -1.020 174.995 176.000 0.026 0.000 0.976 58 Q CA 0.277 56.145 55.803 0.110 0.000 0.923 58 Q CB 0.958 29.741 28.738 0.076 0.000 1.185 58 Q HN 0.461 8.731 8.270 -0.000 0.000 0.410 59 Y N 1.667 122.037 120.300 0.117 0.000 2.352 59 Y HA 0.221 4.770 4.550 -0.001 0.000 0.339 59 Y C -0.465 175.480 175.900 0.075 0.000 0.992 59 Y CA -0.516 57.652 58.100 0.115 0.000 1.100 59 Y CB 1.648 40.157 38.460 0.080 0.000 1.192 59 Y HN 0.561 8.841 8.280 -0.000 0.000 0.458 60 D N 1.786 122.280 120.400 0.156 0.000 2.433 60 D HA 0.309 4.949 4.640 -0.000 0.000 0.236 60 D C -0.844 175.519 176.300 0.104 0.000 1.026 60 D CA -0.614 53.450 54.000 0.105 0.000 0.884 60 D CB 1.173 42.009 40.800 0.060 0.000 1.384 60 D HN 0.293 8.663 8.370 -0.000 0.000 0.477 61 Q N 0.741 120.588 119.800 0.079 0.000 2.470 61 Q HA -0.145 4.195 4.340 -0.000 0.000 0.294 61 Q C -1.042 175.001 176.000 0.072 0.000 1.356 61 Q CA 0.520 56.362 55.803 0.065 0.000 0.805 61 Q CB -0.657 28.113 28.738 0.053 0.000 1.157 61 Q HN 0.440 8.710 8.270 -0.000 0.000 0.431 62 I N 0.914 121.530 120.570 0.077 0.000 2.385 62 I HA 0.299 4.469 4.170 -0.000 0.000 0.294 62 I C 0.756 176.896 176.117 0.039 0.000 0.988 62 I CA -0.864 60.473 61.300 0.062 0.000 1.265 62 I CB 0.952 38.986 38.000 0.056 0.000 1.388 62 I HN 0.202 8.412 8.210 -0.000 0.000 0.480 63 L N 7.655 128.895 121.223 0.028 0.000 2.334 63 L HA 0.649 4.988 4.340 -0.000 0.000 0.277 63 L C -0.600 176.279 176.870 0.015 0.000 1.075 63 L CA 0.021 54.874 54.840 0.023 0.000 0.804 63 L CB 1.147 43.218 42.059 0.020 0.000 1.174 63 L HN 0.613 8.843 8.230 -0.000 0.000 0.438 64 I N 3.507 124.087 120.570 0.018 0.000 2.610 64 I HA 0.351 4.520 4.170 -0.000 0.000 0.289 64 I C -1.403 174.728 176.117 0.024 0.000 1.163 64 I CA -0.463 60.845 61.300 0.013 0.000 1.044 64 I CB 1.808 39.813 38.000 0.008 0.000 1.251 64 I HN 0.835 9.045 8.210 -0.000 0.000 0.424 65 E N 8.223 128.437 120.200 0.024 0.000 2.081 65 E HA 0.468 4.818 4.350 -0.000 0.000 0.281 65 E C -1.412 175.214 176.600 0.044 0.000 0.986 65 E CA -0.514 55.909 56.400 0.040 0.000 0.796 65 E CB 0.965 30.683 29.700 0.030 0.000 1.085 65 E HN 0.582 8.942 8.360 -0.000 0.000 0.398 66 I N 4.539 125.144 120.570 0.059 0.000 2.359 66 I HA 0.126 4.296 4.170 -0.000 0.000 0.294 66 I C 0.426 176.590 176.117 0.078 0.000 0.987 66 I CA -0.903 60.418 61.300 0.035 0.000 1.225 66 I CB 1.405 39.405 38.000 0.000 0.000 1.366 66 I HN 0.787 8.997 8.210 -0.000 0.000 0.466 67 C N 6.181 125.522 119.300 0.068 0.000 3.860 67 C HA -0.220 4.240 4.460 -0.000 0.000 0.292 67 C C 1.675 176.815 174.990 0.249 0.000 1.445 67 C CA 0.945 60.037 59.018 0.123 0.000 2.040 67 C CB -2.440 25.341 27.740 0.069 0.000 1.314 67 C HN 1.299 9.529 8.230 -0.000 0.000 0.678 68 G N -0.590 108.299 108.800 0.148 0.000 2.234 68 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.260 68 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.260 68 G C -0.229 174.687 174.900 0.026 0.000 0.987 68 G CA 0.697 45.841 45.100 0.073 0.000 0.625 68 G HN 0.953 9.243 8.290 -0.000 0.000 0.532 69 H N 1.168 120.241 119.070 0.005 0.000 2.620 69 H HA 0.636 5.192 4.556 -0.000 0.000 0.313 69 H C 0.558 175.889 175.328 0.005 0.000 1.075 69 H CA 0.087 56.139 56.048 0.005 0.000 1.397 69 H CB 0.915 30.681 29.762 0.006 0.000 1.446 69 H HN 0.325 8.605 8.280 -0.000 0.000 0.493 70 K N 1.617 122.067 120.400 0.083 0.000 2.098 70 K HA 0.815 5.134 4.320 -0.000 0.000 0.258 70 K C -0.559 176.076 176.600 0.058 0.000 0.973 70 K CA -0.798 55.524 56.287 0.058 0.000 0.898 70 K CB 1.760 34.279 32.500 0.031 0.000 1.057 70 K HN 0.714 8.964 8.250 -0.000 0.000 0.447 71 A N 2.110 124.957 122.820 0.046 0.000 2.609 71 A HA 0.743 5.063 4.320 -0.000 0.000 0.291 71 A C -1.517 176.086 177.584 0.032 0.000 1.096 71 A CA -0.729 51.331 52.037 0.039 0.000 0.684 71 A CB 1.117 20.140 19.000 0.039 0.000 1.282 71 A HN 0.624 8.774 8.150 -0.000 0.000 0.412 72 I N 0.358 120.946 120.570 0.031 0.000 2.571 72 I HA 0.647 4.817 4.170 -0.000 0.000 0.289 72 I C 0.318 176.455 176.117 0.034 0.000 1.115 72 I CA -0.199 61.120 61.300 0.032 0.000 1.045 72 I CB 2.400 40.419 38.000 0.031 0.000 1.238 72 I HN 1.053 9.263 8.210 -0.000 0.000 0.424 73 G N 3.096 111.919 108.800 0.039 0.000 2.554 73 G HA2 0.424 4.384 3.960 -0.000 0.000 0.306 73 G HA3 0.424 4.384 3.960 -0.000 0.000 0.306 73 G C -1.334 173.600 174.900 0.056 0.000 1.320 73 G CA -0.422 44.703 45.100 0.042 0.000 0.800 73 G HN 0.325 8.615 8.290 -0.000 0.000 0.481 74 T N 0.136 114.724 114.554 0.058 0.000 2.869 74 T HA 0.519 4.869 4.350 -0.000 0.000 0.295 74 T C -0.350 174.397 174.700 0.078 0.000 0.987 74 T CA 0.006 62.152 62.100 0.078 0.000 1.109 74 T CB 1.423 70.329 68.868 0.064 0.000 0.932 74 T HN 0.463 8.703 8.240 -0.000 0.000 0.518 75 V N 4.750 124.731 119.914 0.110 0.000 2.531 75 V HA 0.427 4.547 4.120 -0.000 0.000 0.301 75 V C -0.315 175.858 176.094 0.133 0.000 1.034 75 V CA -0.872 61.481 62.300 0.088 0.000 0.865 75 V CB 1.718 33.575 31.823 0.056 0.000 0.995 75 V HN 0.705 8.895 8.190 -0.000 0.000 0.424 76 L N 5.141 126.420 121.223 0.093 0.000 2.325 76 L HA 0.709 5.049 4.340 -0.000 0.000 0.279 76 L C -0.563 176.351 176.870 0.072 0.000 1.054 76 L CA -0.776 54.127 54.840 0.104 0.000 0.804 76 L CB 1.758 43.858 42.059 0.068 0.000 1.200 76 L HN 0.301 8.531 8.230 -0.000 0.000 0.436 77 V N 1.211 121.169 119.914 0.072 0.000 2.680 77 V HA 0.951 5.071 4.120 -0.000 0.000 0.309 77 V C 0.321 176.394 176.094 -0.034 0.000 1.052 77 V CA -0.207 62.089 62.300 -0.007 0.000 0.908 77 V CB 1.666 33.464 31.823 -0.041 0.000 1.001 77 V HN 1.038 9.228 8.190 -0.000 0.000 0.431 78 G N 4.425 113.197 108.800 -0.047 0.000 2.341 78 G HA2 0.482 4.442 3.960 -0.000 0.000 0.299 78 G HA3 0.482 4.442 3.960 -0.000 0.000 0.299 78 G C -3.337 171.536 174.900 -0.045 0.000 1.274 78 G CA -0.544 44.526 45.100 -0.048 0.000 0.853 78 G HN 0.473 8.763 8.290 -0.000 0.000 0.493 79 P HA 0.361 4.781 4.420 -0.000 0.000 0.262 79 P C -0.661 176.619 177.300 -0.034 0.000 1.620 79 P CA 0.114 63.189 63.100 -0.041 0.000 1.089 79 P CB 0.996 32.669 31.700 -0.045 0.000 1.601 80 T N 3.566 118.102 114.554 -0.030 0.000 2.861 80 T HA 0.485 4.835 4.350 -0.000 0.000 0.287 80 T C -1.712 172.973 174.700 -0.025 0.000 1.003 80 T CA -2.129 59.956 62.100 -0.024 0.000 0.977 80 T CB 1.457 70.314 68.868 -0.019 0.000 0.996 80 T HN 0.103 8.343 8.240 -0.000 0.000 0.448 81 P HA 0.203 4.623 4.420 -0.000 0.000 0.245 81 P C -0.311 176.977 177.300 -0.019 0.000 1.212 81 P CA 0.126 63.213 63.100 -0.021 0.000 0.774 81 P CB 0.181 31.869 31.700 -0.020 0.000 0.999 82 V N -0.022 119.881 119.914 -0.018 0.000 3.012 82 V HA 0.286 4.406 4.120 -0.000 0.000 0.307 82 V C -0.290 175.793 176.094 -0.017 0.000 1.166 82 V CA -1.039 61.252 62.300 -0.016 0.000 0.974 82 V CB 2.183 33.997 31.823 -0.015 0.000 1.040 82 V HN -0.074 8.116 8.190 -0.000 0.000 0.428 83 N N 2.156 120.846 118.700 -0.018 0.000 2.530 83 N HA 0.645 5.384 4.740 -0.000 0.000 0.277 83 N C -0.975 174.526 175.510 -0.014 0.000 1.168 83 N CA -0.124 52.915 53.050 -0.018 0.000 0.979 83 N CB 2.019 40.494 38.487 -0.020 0.000 1.141 83 N HN 0.550 8.930 8.380 -0.000 0.000 0.459 84 I N 2.166 122.729 120.570 -0.012 0.000 2.498 84 I HA 0.339 4.509 4.170 -0.000 0.000 0.290 84 I C -0.441 175.672 176.117 -0.007 0.000 1.032 84 I CA -0.689 60.605 61.300 -0.010 0.000 1.073 84 I CB 1.992 39.988 38.000 -0.007 0.000 1.251 84 I HN 0.173 8.383 8.210 -0.000 0.000 0.426 85 I N 4.960 125.525 120.570 -0.009 0.000 2.330 85 I HA 0.452 4.622 4.170 -0.000 0.000 0.289 85 I C 0.666 176.779 176.117 -0.007 0.000 1.001 85 I CA -0.057 61.238 61.300 -0.007 0.000 1.193 85 I CB 0.902 38.894 38.000 -0.013 0.000 1.345 85 I HN 0.639 8.848 8.210 -0.000 0.000 0.461 86 G N 5.334 114.134 108.800 -0.001 0.000 2.642 86 G HA2 0.402 4.362 3.960 -0.000 0.000 0.291 86 G HA3 0.402 4.362 3.960 -0.000 0.000 0.291 86 G C 0.720 175.620 174.900 0.000 0.000 1.345 86 G CA -0.516 44.583 45.100 -0.000 0.000 1.043 86 G HN 0.566 8.856 8.290 -0.000 0.000 0.528 87 R N 0.116 120.617 120.500 0.002 0.000 2.189 87 R HA -0.097 4.243 4.340 -0.000 0.000 0.223 87 R C 2.310 178.614 176.300 0.007 0.000 1.092 87 R CA 1.181 57.283 56.100 0.003 0.000 0.989 87 R CB -0.049 30.253 30.300 0.004 0.000 0.876 87 R HN 0.675 8.945 8.270 -0.000 0.000 0.457 88 N N 0.714 119.420 118.700 0.010 0.000 2.364 88 N HA -0.172 4.568 4.740 -0.000 0.000 0.183 88 N C 1.469 176.987 175.510 0.014 0.000 1.022 88 N CA 1.250 54.309 53.050 0.014 0.000 0.883 88 N CB -0.077 38.422 38.487 0.019 0.000 0.965 88 N HN 0.288 8.668 8.380 -0.000 0.000 0.438 89 L N -0.168 121.062 121.223 0.011 0.000 2.467 89 L HA 0.230 4.570 4.340 -0.000 0.000 0.213 89 L C 2.358 179.229 176.870 0.003 0.000 1.053 89 L CA 0.019 54.865 54.840 0.010 0.000 0.847 89 L CB -0.166 41.899 42.059 0.009 0.000 1.075 89 L HN -0.019 8.211 8.230 -0.000 0.000 0.479 90 L N 0.497 121.718 121.223 -0.005 0.000 2.189 90 L HA -0.205 4.134 4.340 -0.000 0.000 0.214 90 L C 2.606 179.471 176.870 -0.008 0.000 1.097 90 L CA 1.870 56.701 54.840 -0.014 0.000 0.764 90 L CB -0.742 41.309 42.059 -0.015 0.000 0.900 90 L HN 0.467 8.697 8.230 -0.000 0.000 0.436 91 T N -3.962 110.594 114.554 0.002 0.000 2.942 91 T HA -0.161 4.188 4.350 -0.000 0.000 0.265 91 T C 1.702 176.410 174.700 0.013 0.000 1.062 91 T CA 0.599 62.703 62.100 0.007 0.000 1.139 91 T CB -0.167 68.708 68.868 0.010 0.000 0.883 91 T HN 0.370 8.610 8.240 -0.000 0.000 0.468 92 Q N 1.018 120.828 119.800 0.016 0.000 2.297 92 Q HA 0.162 4.501 4.340 -0.000 0.000 0.204 92 Q C 2.206 178.229 176.000 0.040 0.000 0.962 92 Q CA 0.915 56.734 55.803 0.027 0.000 0.879 92 Q CB -0.489 28.266 28.738 0.029 0.000 0.947 92 Q HN 0.806 9.076 8.270 -0.000 0.000 0.462 93 I N -4.358 116.226 120.570 0.024 0.000 3.793 93 I HA 0.365 4.535 4.170 -0.000 0.000 0.315 93 I C 0.795 176.927 176.117 0.025 0.000 1.275 93 I CA 0.461 61.782 61.300 0.035 0.000 1.214 93 I CB 0.019 37.980 38.000 -0.066 0.000 1.018 93 I HN 0.123 8.333 8.210 -0.000 0.000 0.439 94 G N 1.517 110.328 108.800 0.018 0.000 2.171 94 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.238 94 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.238 94 G C 0.112 175.012 174.900 0.000 0.000 1.039 94 G CA -0.025 45.087 45.100 0.020 0.000 0.759 94 G HN 0.553 8.843 8.290 -0.000 0.000 0.501 95 C N 2.206 121.497 119.300 -0.015 0.000 2.576 95 C HA 0.778 5.237 4.460 -0.000 0.000 0.401 95 C C 1.229 176.218 174.990 -0.003 0.000 1.314 95 C CA 0.737 59.742 59.018 -0.021 0.000 1.855 95 C CB -0.596 27.122 27.740 -0.035 0.000 2.537 95 C HN 1.012 9.242 8.230 -0.000 0.000 0.578 96 T N 4.561 119.118 114.554 0.005 0.000 2.924 96 T HA 0.627 4.977 4.350 -0.000 0.000 0.291 96 T C -0.817 173.900 174.700 0.028 0.000 1.045 96 T CA -0.865 61.245 62.100 0.018 0.000 1.015 96 T CB 1.461 70.340 68.868 0.019 0.000 1.103 96 T HN 0.547 8.787 8.240 -0.000 0.000 0.496 97 L N 2.041 123.293 121.223 0.049 0.000 2.309 97 L HA 0.604 4.944 4.340 -0.000 0.000 0.282 97 L C -0.614 176.329 176.870 0.122 0.000 1.036 97 L CA -0.385 54.499 54.840 0.073 0.000 0.806 97 L CB 0.933 43.034 42.059 0.070 0.000 1.220 97 L HN 0.820 9.050 8.230 -0.000 0.000 0.429 98 N N 4.595 123.381 118.700 0.142 0.000 2.242 98 N HA 0.690 5.430 4.740 -0.000 0.000 0.292 98 N C -1.482 174.162 175.510 0.223 0.000 1.125 98 N CA -0.332 52.794 53.050 0.127 0.000 0.783 98 N CB 2.566 41.077 38.487 0.040 0.000 1.558 98 N HN 0.492 8.872 8.380 -0.000 0.000 0.472 99 F N 0.000 119.946 119.950 -0.007 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.996 58.000 -0.006 0.000 1.383 99 F CB 0.000 38.991 39.000 -0.015 0.000 1.145 99 F HN 0.000 8.300 8.300 -0.000 0.000 0.574