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 2cej_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 0.000 177.310 177.300 0.017 0.000 1.155 1 P CA 0.000 63.121 63.100 0.035 0.000 0.800 1 P CB 0.000 31.723 31.700 0.037 0.000 0.726 2 Q N 0.852 120.664 119.800 0.020 0.000 2.325 2 Q HA 0.630 4.972 4.340 0.003 0.000 0.262 2 Q C -0.958 175.053 176.000 0.018 0.000 0.968 2 Q CA -0.659 55.153 55.803 0.015 0.000 0.877 2 Q CB 0.989 29.738 28.738 0.020 0.000 1.253 2 Q HN 0.371 8.641 8.270 -0.000 0.000 0.448 3 I N 3.417 123.992 120.570 0.009 0.000 2.354 3 I HA 0.286 4.458 4.170 0.003 0.000 0.292 3 I C 0.556 176.674 176.117 0.002 0.000 0.989 3 I CA -0.618 60.688 61.300 0.010 0.000 1.188 3 I CB 1.828 39.828 38.000 -0.000 0.000 1.342 3 I HN 0.637 8.847 8.210 -0.000 0.000 0.457 4 T N 3.426 117.991 114.554 0.019 0.000 2.847 4 T HA 0.511 4.862 4.350 0.003 0.000 0.279 4 T C 0.421 175.093 174.700 -0.046 0.000 0.984 4 T CA -0.654 61.435 62.100 -0.017 0.000 0.988 4 T CB 1.242 70.151 68.868 0.067 0.000 1.040 4 T HN 0.485 8.725 8.240 -0.000 0.000 0.528 5 L N -0.388 120.736 121.223 -0.164 0.000 2.910 5 L HA 0.336 4.678 4.340 0.003 0.000 0.252 5 L C 1.191 177.995 176.870 -0.110 0.000 1.195 5 L CA -0.534 54.221 54.840 -0.142 0.000 1.003 5 L CB -0.204 41.743 42.059 -0.186 0.000 1.328 5 L HN 0.763 8.993 8.230 -0.000 0.000 0.540 6 W N 0.789 122.084 121.300 -0.008 0.000 2.425 6 W HA -0.077 4.585 4.660 0.002 0.000 0.277 6 W C 0.896 177.410 176.519 -0.009 0.000 1.231 6 W CA 0.090 57.430 57.345 -0.008 0.000 1.248 6 W CB 0.253 29.710 29.460 -0.005 0.000 1.117 6 W HN 0.203 8.383 8.180 -0.000 0.000 0.568 7 Q N -1.200 118.721 119.800 0.202 0.000 2.484 7 Q HA 0.344 4.686 4.340 0.003 0.000 0.285 7 Q C -0.381 175.655 176.000 0.060 0.000 1.097 7 Q CA -0.966 54.907 55.803 0.115 0.000 0.802 7 Q CB 1.104 29.902 28.738 0.100 0.000 1.444 7 Q HN -0.148 8.122 8.270 -0.000 0.000 0.429 8 R N 2.166 122.689 120.500 0.038 0.000 2.537 8 R HA 0.062 4.404 4.340 0.003 0.000 0.281 8 R C -1.871 174.439 176.300 0.016 0.000 0.988 8 R CA -0.751 55.359 56.100 0.017 0.000 1.077 8 R CB -0.013 30.294 30.300 0.011 0.000 0.932 8 R HN 0.385 8.655 8.270 -0.000 0.000 0.409 9 P HA 0.088 4.508 4.420 -0.000 0.000 0.238 9 P C -0.698 176.601 177.300 -0.001 0.000 1.794 9 P CA 0.157 63.258 63.100 0.002 0.000 1.088 9 P CB 0.124 31.818 31.700 -0.010 0.000 1.923 10 L N 3.247 124.473 121.223 0.005 0.000 2.312 10 L HA 0.529 4.871 4.340 0.003 0.000 0.281 10 L C 0.889 177.761 176.870 0.003 0.000 1.070 10 L CA -0.823 54.019 54.840 0.002 0.000 0.805 10 L CB 1.621 43.683 42.059 0.005 0.000 1.174 10 L HN 0.128 8.358 8.230 -0.000 0.000 0.434 11 V N -0.705 119.209 119.914 0.000 0.000 3.130 11 V HA 0.607 4.729 4.120 0.003 0.000 0.310 11 V C -0.145 175.952 176.094 0.004 0.000 1.158 11 V CA -0.652 61.650 62.300 0.003 0.000 1.029 11 V CB 1.955 33.777 31.823 -0.001 0.000 1.057 11 V HN 0.645 8.835 8.190 -0.000 0.000 0.436 12 T N 4.024 118.583 114.554 0.008 0.000 2.856 12 T HA 0.716 5.068 4.350 0.003 0.000 0.292 12 T C -0.012 174.694 174.700 0.010 0.000 0.980 12 T CA 0.141 62.246 62.100 0.008 0.000 1.091 12 T CB 0.617 69.492 68.868 0.011 0.000 0.936 12 T HN 1.010 9.250 8.240 -0.000 0.000 0.503 13 I N -0.737 119.836 120.570 0.006 0.000 3.042 13 I HA 0.824 4.996 4.170 0.003 0.000 0.310 13 I C -1.102 175.017 176.117 0.003 0.000 1.117 13 I CA -1.285 60.020 61.300 0.007 0.000 1.003 13 I CB 2.338 40.339 38.000 0.002 0.000 1.228 13 I HN 0.219 8.429 8.210 -0.000 0.000 0.443 14 K N 4.656 125.058 120.400 0.004 0.000 2.502 14 K HA 0.623 4.945 4.320 0.003 0.000 0.254 14 K C -2.056 174.540 176.600 -0.006 0.000 0.947 14 K CA -0.546 55.740 56.287 -0.001 0.000 0.834 14 K CB 1.843 34.344 32.500 0.003 0.000 1.112 14 K HN 0.873 9.123 8.250 -0.000 0.000 0.427 15 I N 1.591 122.151 120.570 -0.016 0.000 2.644 15 I HA 0.336 4.508 4.170 0.003 0.000 0.291 15 I C 0.532 176.627 176.117 -0.036 0.000 1.180 15 I CA 0.227 61.512 61.300 -0.025 0.000 1.040 15 I CB 1.768 39.750 38.000 -0.031 0.000 1.255 15 I HN 0.801 9.011 8.210 -0.000 0.000 0.422 16 G N 4.508 113.285 108.800 -0.039 0.000 2.203 16 G HA2 -0.157 3.805 3.960 0.003 0.000 0.263 16 G HA3 -0.157 3.805 3.960 0.003 0.000 0.263 16 G C 1.067 175.948 174.900 -0.032 0.000 1.012 16 G CA 0.518 45.591 45.100 -0.045 0.000 0.749 16 G HN 2.132 10.422 8.290 -0.000 0.000 0.512 17 G N -2.043 106.744 108.800 -0.023 0.000 2.184 17 G HA2 -0.247 3.715 3.960 0.003 0.000 0.264 17 G HA3 -0.247 3.715 3.960 0.003 0.000 0.264 17 G C 0.203 175.093 174.900 -0.017 0.000 0.975 17 G CA 1.158 46.248 45.100 -0.017 0.000 0.642 17 G HN 1.183 9.473 8.290 -0.000 0.000 0.536 18 Q N -0.534 119.253 119.800 -0.021 0.000 2.274 18 Q HA 0.719 5.061 4.340 0.003 0.000 0.260 18 Q C 0.125 176.116 176.000 -0.016 0.000 0.974 18 Q CA -0.727 55.064 55.803 -0.020 0.000 0.876 18 Q CB 1.886 30.608 28.738 -0.027 0.000 1.297 18 Q HN 0.332 8.602 8.270 -0.000 0.000 0.446 19 L N 2.355 123.571 121.223 -0.012 0.000 2.312 19 L HA 0.513 4.855 4.340 0.003 0.000 0.281 19 L C -0.190 176.675 176.870 -0.009 0.000 1.070 19 L CA -0.186 54.649 54.840 -0.008 0.000 0.805 19 L CB 0.795 42.851 42.059 -0.005 0.000 1.174 19 L HN 0.477 8.707 8.230 -0.000 0.000 0.434 20 K N 1.959 122.354 120.400 -0.008 0.000 2.533 20 K HA 0.381 4.703 4.320 0.003 0.000 0.272 20 K C -1.383 175.214 176.600 -0.005 0.000 0.985 20 K CA -0.892 55.390 56.287 -0.009 0.000 0.876 20 K CB 2.773 35.265 32.500 -0.014 0.000 1.452 20 K HN 0.444 8.694 8.250 -0.000 0.000 0.439 21 E N 0.950 121.146 120.200 -0.006 0.000 2.175 21 E HA 0.595 4.947 4.350 0.003 0.000 0.278 21 E C -1.597 174.999 176.600 -0.006 0.000 0.969 21 E CA -0.579 55.819 56.400 -0.003 0.000 0.796 21 E CB 1.486 31.185 29.700 -0.002 0.000 1.104 21 E HN 0.625 8.985 8.360 -0.000 0.000 0.395 22 A N 3.800 126.616 122.820 -0.005 0.000 2.515 22 A HA 0.529 4.851 4.320 0.003 0.000 0.296 22 A C -1.736 175.843 177.584 -0.008 0.000 1.094 22 A CA -0.788 51.245 52.037 -0.008 0.000 0.718 22 A CB 1.382 20.377 19.000 -0.008 0.000 1.307 22 A HN 0.549 8.699 8.150 -0.000 0.000 0.408 23 L N 1.698 122.915 121.223 -0.010 0.000 2.257 23 L HA 0.486 4.828 4.340 0.003 0.000 0.290 23 L C -0.694 176.167 176.870 -0.015 0.000 1.044 23 L CA -0.243 54.591 54.840 -0.011 0.000 0.810 23 L CB 0.400 42.452 42.059 -0.012 0.000 1.193 23 L HN 0.568 8.798 8.230 -0.000 0.000 0.425 24 L N 5.271 126.484 121.223 -0.017 0.000 2.515 24 L HA 0.186 4.528 4.340 0.003 0.000 0.281 24 L C -0.159 176.698 176.870 -0.022 0.000 1.131 24 L CA 0.176 55.003 54.840 -0.021 0.000 0.905 24 L CB -0.131 41.913 42.059 -0.025 0.000 1.246 24 L HN 0.601 8.831 8.230 -0.000 0.000 0.463 25 D N 2.369 122.756 120.400 -0.022 0.000 2.464 25 D HA 0.082 4.724 4.640 0.003 0.000 0.243 25 D C 1.286 177.572 176.300 -0.023 0.000 1.104 25 D CA -0.329 53.657 54.000 -0.023 0.000 0.883 25 D CB 1.488 42.274 40.800 -0.024 0.000 1.050 25 D HN 0.570 8.940 8.370 -0.000 0.000 0.524 26 T N -0.154 114.386 114.554 -0.023 0.000 3.051 26 T HA 0.001 4.353 4.350 0.003 0.000 0.269 26 T C 1.504 176.193 174.700 -0.020 0.000 1.127 26 T CA 0.626 62.715 62.100 -0.019 0.000 1.107 26 T CB 0.073 68.931 68.868 -0.016 0.000 0.898 26 T HN 0.293 8.533 8.240 -0.000 0.000 0.517 27 G N 0.330 109.115 108.800 -0.026 0.000 3.371 27 G HA2 0.564 4.525 3.960 0.003 0.000 0.248 27 G HA3 0.564 4.525 3.960 0.003 0.000 0.248 27 G C 0.226 175.107 174.900 -0.031 0.000 1.161 27 G CA -0.057 45.026 45.100 -0.028 0.000 0.796 27 G HN 0.793 9.083 8.290 -0.000 0.000 0.539 28 A N 0.208 123.012 122.820 -0.027 0.000 2.304 28 A HA 0.570 4.891 4.320 0.003 0.000 0.314 28 A C 0.438 178.010 177.584 -0.020 0.000 1.187 28 A CA -0.525 51.495 52.037 -0.028 0.000 0.810 28 A CB 1.142 20.126 19.000 -0.026 0.000 1.183 28 A HN 0.026 8.176 8.150 -0.000 0.000 0.487 29 D N 0.847 121.235 120.400 -0.020 0.000 2.149 29 D HA -0.021 4.621 4.640 0.003 0.000 0.201 29 D C 0.065 176.363 176.300 -0.003 0.000 0.972 29 D CA 1.514 55.509 54.000 -0.009 0.000 0.835 29 D CB 0.278 41.074 40.800 -0.007 0.000 0.966 29 D HN 0.647 9.017 8.370 -0.000 0.000 0.476 30 D N -0.535 119.862 120.400 -0.005 0.000 2.467 30 D HA 0.285 4.927 4.640 0.003 0.000 0.245 30 D C -0.348 175.953 176.300 0.003 0.000 1.038 30 D CA -0.361 53.642 54.000 0.005 0.000 1.038 30 D CB 1.342 42.150 40.800 0.012 0.000 1.278 30 D HN -0.264 8.106 8.370 -0.000 0.000 0.564 31 T N 0.474 115.035 114.554 0.012 0.000 2.758 31 T HA 0.412 4.764 4.350 0.003 0.000 0.285 31 T C -0.481 174.228 174.700 0.015 0.000 0.981 31 T CA -0.542 61.564 62.100 0.009 0.000 0.965 31 T CB 1.101 69.977 68.868 0.013 0.000 0.927 31 T HN 0.141 8.381 8.240 -0.000 0.000 0.448 32 V N 6.321 126.239 119.914 0.006 0.000 2.531 32 V HA 0.664 4.786 4.120 0.003 0.000 0.301 32 V C -1.213 174.881 176.094 -0.000 0.000 1.034 32 V CA -0.813 61.492 62.300 0.008 0.000 0.865 32 V CB 1.169 32.993 31.823 0.002 0.000 0.995 32 V HN 0.778 8.968 8.190 -0.000 0.000 0.424 33 L N 5.016 126.239 121.223 -0.000 0.000 2.333 33 L HA 0.632 4.974 4.340 0.003 0.000 0.269 33 L C 0.288 177.148 176.870 -0.016 0.000 1.010 33 L CA -0.882 53.951 54.840 -0.012 0.000 0.818 33 L CB 2.145 44.191 42.059 -0.021 0.000 1.306 33 L HN 0.635 8.865 8.230 -0.000 0.000 0.430 34 E N 0.594 120.782 120.200 -0.020 0.000 2.422 34 E HA -0.022 4.329 4.350 0.003 0.000 0.260 34 E C -0.450 176.131 176.600 -0.032 0.000 1.108 34 E CA -0.356 56.031 56.400 -0.023 0.000 0.943 34 E CB 0.422 30.109 29.700 -0.021 0.000 0.961 34 E HN 0.324 8.684 8.360 -0.000 0.000 0.443 35 E N 1.957 122.137 120.200 -0.033 0.000 2.900 35 E HA -0.090 4.262 4.350 0.003 0.000 0.259 35 E C -0.522 176.046 176.600 -0.052 0.000 0.918 35 E CA 1.040 57.413 56.400 -0.044 0.000 0.960 35 E CB -0.025 29.651 29.700 -0.040 0.000 0.908 35 E HN 0.472 8.832 8.360 -0.000 0.000 0.511 36 M N 0.707 120.265 119.600 -0.071 0.000 3.069 36 M HA 0.425 4.906 4.480 0.003 0.000 0.274 36 M C -1.277 174.950 176.300 -0.120 0.000 1.146 36 M CA -0.868 54.381 55.300 -0.084 0.000 0.807 36 M CB 1.328 33.877 32.600 -0.085 0.000 1.621 36 M HN 0.108 8.398 8.290 -0.000 0.000 0.521 37 S N 1.304 116.929 115.700 -0.125 0.000 2.489 37 S HA 0.848 5.319 4.470 0.003 0.000 0.291 37 S C -0.842 173.611 174.600 -0.245 0.000 1.151 37 S CA -0.739 57.369 58.200 -0.154 0.000 1.082 37 S CB 1.091 64.240 63.200 -0.085 0.000 1.019 37 S HN 0.505 8.815 8.310 -0.000 0.000 0.492 38 L N 3.648 124.619 121.223 -0.421 0.000 2.371 38 L HA 0.592 4.933 4.340 0.003 0.000 0.262 38 L C -2.186 174.493 176.870 -0.318 0.000 1.006 38 L CA -2.200 52.325 54.840 -0.525 0.000 0.818 38 L CB 2.388 43.818 42.059 -1.048 0.000 1.354 38 L HN 0.434 8.664 8.230 -0.000 0.000 0.415 39 P HA 0.407 4.827 4.420 -0.000 0.000 0.277 39 P C -0.032 177.367 177.300 0.164 0.000 1.240 39 P CA 0.265 63.381 63.100 0.028 0.000 0.798 39 P CB 1.528 33.236 31.700 0.014 0.000 0.979 40 G N 1.398 110.316 108.800 0.197 0.000 2.627 40 G HA2 -0.094 3.868 3.960 0.003 0.000 0.214 40 G HA3 -0.094 3.868 3.960 0.003 0.000 0.214 40 G C -0.528 174.555 174.900 0.305 0.000 1.331 40 G CA -0.525 44.709 45.100 0.223 0.000 0.891 40 G HN 0.949 9.239 8.290 -0.000 0.000 0.539 41 R N 0.335 120.952 120.500 0.195 0.000 2.500 41 R HA 0.631 4.973 4.340 0.003 0.000 0.275 41 R C 0.048 176.367 176.300 0.030 0.000 1.051 41 R CA 0.002 56.149 56.100 0.078 0.000 1.088 41 R CB 0.771 31.056 30.300 -0.025 0.000 1.063 41 R HN 1.432 9.702 8.270 -0.000 0.000 0.511 42 W N 0.856 121.989 121.300 -0.278 0.000 3.031 42 W HA 0.632 5.293 4.660 0.002 0.000 0.337 42 W C -1.538 174.817 176.519 -0.272 0.000 1.187 42 W CA -1.163 55.873 57.345 -0.515 0.000 1.166 42 W CB 1.137 29.963 29.460 -1.057 0.000 1.437 42 W HN 0.680 8.861 8.180 -0.000 0.000 0.551 43 K N 2.721 123.122 120.400 0.002 0.000 2.443 43 K HA 0.504 4.826 4.320 0.003 0.000 0.252 43 K C -2.733 173.987 176.600 0.200 0.000 0.933 43 K CA -1.562 54.690 56.287 -0.057 0.000 0.792 43 K CB 2.657 35.116 32.500 -0.068 0.000 1.185 43 K HN -0.018 8.232 8.250 -0.000 0.000 0.425 44 P HA 0.097 4.517 4.420 -0.000 0.000 0.269 44 P C -1.510 175.873 177.300 0.138 0.000 1.209 44 P CA -0.193 63.068 63.100 0.268 0.000 0.776 44 P CB 0.729 32.566 31.700 0.230 0.000 0.876 45 K N 1.900 122.376 120.400 0.125 0.000 2.551 45 K HA 0.554 4.876 4.320 0.003 0.000 0.269 45 K C -1.438 175.231 176.600 0.115 0.000 0.949 45 K CA -0.717 55.632 56.287 0.102 0.000 0.849 45 K CB 1.310 33.864 32.500 0.090 0.000 1.411 45 K HN 0.297 8.547 8.250 -0.000 0.000 0.432 46 M N 5.111 124.797 119.600 0.144 0.000 2.181 46 M HA 0.412 4.894 4.480 0.003 0.000 0.323 46 M C -0.405 176.083 176.300 0.314 0.000 1.004 46 M CA -0.689 54.753 55.300 0.237 0.000 0.941 46 M CB 0.817 33.556 32.600 0.231 0.000 1.579 46 M HN 0.567 8.857 8.290 -0.000 0.000 0.427 47 I N -0.092 120.597 120.570 0.199 0.000 2.646 47 I HA 1.039 5.211 4.170 0.003 0.000 0.299 47 I C -0.106 175.753 176.117 -0.431 0.000 1.036 47 I CA -0.707 60.573 61.300 -0.034 0.000 1.074 47 I CB 2.300 40.275 38.000 -0.042 0.000 1.258 47 I HN 0.624 8.834 8.210 -0.000 0.000 0.430 48 G N 2.147 110.351 108.800 -0.992 0.000 2.658 48 G HA2 0.853 4.815 3.960 0.003 0.000 0.292 48 G HA3 0.853 4.815 3.960 0.003 0.000 0.292 48 G C -0.821 173.705 174.900 -0.624 0.000 1.320 48 G CA -0.529 43.755 45.100 -1.360 0.000 0.933 48 G HN 1.157 9.447 8.290 -0.000 0.000 0.476 49 G N -1.033 107.521 108.800 -0.409 0.000 2.510 49 G HA2 0.435 4.396 3.960 0.003 0.000 0.277 49 G HA3 0.435 4.396 3.960 0.003 0.000 0.277 49 G C -1.346 173.481 174.900 -0.121 0.000 1.223 49 G CA -0.774 44.202 45.100 -0.207 0.000 0.887 49 G HN 0.657 8.947 8.290 -0.000 0.000 0.485 50 I N 1.857 122.382 120.570 -0.075 0.000 2.683 50 I HA 0.354 4.526 4.170 0.003 0.000 0.286 50 I C 1.587 177.684 176.117 -0.033 0.000 1.175 50 I CA 2.376 63.651 61.300 -0.041 0.000 1.429 50 I CB 0.790 38.771 38.000 -0.031 0.000 1.371 50 I HN 1.652 9.862 8.210 -0.000 0.000 0.569 51 G N 3.135 111.930 108.800 -0.010 0.000 2.234 51 G HA2 0.089 4.051 3.960 0.003 0.000 0.235 51 G HA3 0.089 4.051 3.960 0.003 0.000 0.235 51 G C 0.658 175.577 174.900 0.031 0.000 0.997 51 G CA -0.171 44.933 45.100 0.006 0.000 0.623 51 G HN 1.706 9.996 8.290 -0.000 0.000 0.514 52 G N -1.217 107.600 108.800 0.028 0.000 2.384 52 G HA2 0.373 4.334 3.960 0.003 0.000 0.204 52 G HA3 0.373 4.334 3.960 0.003 0.000 0.204 52 G C -0.515 174.431 174.900 0.077 0.000 1.237 52 G CA -0.096 45.083 45.100 0.132 0.000 1.060 52 G HN 1.129 9.419 8.290 -0.000 0.000 0.514 53 F N 0.780 120.733 119.950 0.005 0.000 2.483 53 F HA 0.846 5.373 4.527 0.000 0.000 0.329 53 F C 1.030 176.834 175.800 0.006 0.000 1.064 53 F CA -0.375 57.629 58.000 0.006 0.000 0.986 53 F CB 1.769 40.774 39.000 0.008 0.000 1.218 53 F HN 0.660 8.960 8.300 -0.000 0.000 0.484 54 I N -0.911 119.771 120.570 0.186 0.000 2.969 54 I HA 0.567 4.738 4.170 0.003 0.000 0.307 54 I C -1.215 174.971 176.117 0.115 0.000 1.149 54 I CA -1.188 60.178 61.300 0.109 0.000 1.008 54 I CB 2.294 40.322 38.000 0.047 0.000 1.232 54 I HN 0.456 8.666 8.210 -0.000 0.000 0.435 55 K N 3.664 124.112 120.400 0.081 0.000 2.156 55 K HA 0.737 5.058 4.320 0.003 0.000 0.271 55 K C -0.870 175.757 176.600 0.045 0.000 0.995 55 K CA -0.559 55.772 56.287 0.074 0.000 0.890 55 K CB 1.671 34.208 32.500 0.062 0.000 1.073 55 K HN 0.707 8.957 8.250 -0.000 0.000 0.454 56 V N 0.292 120.237 119.914 0.050 0.000 3.182 56 V HA 0.634 4.756 4.120 0.003 0.000 0.308 56 V C -1.214 174.892 176.094 0.020 0.000 1.240 56 V CA -1.270 61.043 62.300 0.022 0.000 1.063 56 V CB 1.834 33.679 31.823 0.037 0.000 1.076 56 V HN 0.808 8.998 8.190 -0.000 0.000 0.446 57 R N 1.172 121.652 120.500 -0.033 0.000 2.393 57 R HA 0.530 4.871 4.340 0.003 0.000 0.310 57 R C -0.816 175.498 176.300 0.023 0.000 0.968 57 R CA -0.505 55.550 56.100 -0.075 0.000 0.867 57 R CB 1.905 31.911 30.300 -0.491 0.000 1.124 57 R HN 0.894 9.164 8.270 -0.000 0.000 0.450 58 Q N 3.354 123.178 119.800 0.041 0.000 2.314 58 Q HA 0.242 4.583 4.340 0.003 0.000 0.259 58 Q C -1.527 174.447 176.000 -0.045 0.000 0.951 58 Q CA -0.487 55.349 55.803 0.056 0.000 0.909 58 Q CB 0.848 29.627 28.738 0.069 0.000 1.236 58 Q HN 0.522 8.792 8.270 -0.000 0.000 0.444 59 Y N 2.159 122.530 120.300 0.119 0.000 2.364 59 Y HA 0.354 4.906 4.550 0.003 0.000 0.340 59 Y C -0.149 175.796 175.900 0.075 0.000 0.975 59 Y CA -0.773 57.397 58.100 0.116 0.000 1.089 59 Y CB 1.647 40.161 38.460 0.090 0.000 1.192 59 Y HN 0.596 8.876 8.280 -0.000 0.000 0.454 60 D N 1.491 122.008 120.400 0.196 0.000 2.385 60 D HA 0.209 4.850 4.640 0.003 0.000 0.254 60 D C -0.508 175.860 176.300 0.114 0.000 1.053 60 D CA -0.484 53.590 54.000 0.124 0.000 0.992 60 D CB 1.158 42.005 40.800 0.079 0.000 1.145 60 D HN 0.578 8.948 8.370 -0.000 0.000 0.523 61 Q N -0.227 119.620 119.800 0.078 0.000 2.439 61 Q HA -0.172 4.169 4.340 0.003 0.000 0.325 61 Q C -0.571 175.466 176.000 0.062 0.000 1.372 61 Q CA 0.396 56.236 55.803 0.061 0.000 0.909 61 Q CB -0.929 27.841 28.738 0.054 0.000 1.167 61 Q HN 0.306 8.576 8.270 -0.000 0.000 0.418 62 I N 0.954 121.561 120.570 0.061 0.000 2.392 62 I HA 0.318 4.490 4.170 0.003 0.000 0.295 62 I C 0.514 176.646 176.117 0.025 0.000 0.985 62 I CA -0.860 60.465 61.300 0.041 0.000 1.221 62 I CB 1.328 39.350 38.000 0.037 0.000 1.366 62 I HN 0.322 8.532 8.210 -0.000 0.000 0.467 63 L N 7.077 128.309 121.223 0.015 0.000 2.397 63 L HA 0.491 4.833 4.340 0.003 0.000 0.271 63 L C -0.751 176.124 176.870 0.007 0.000 1.148 63 L CA 0.114 54.962 54.840 0.012 0.000 0.825 63 L CB 0.605 42.669 42.059 0.009 0.000 1.117 63 L HN 0.431 8.661 8.230 -0.000 0.000 0.456 64 I N 3.916 124.494 120.570 0.013 0.000 2.894 64 I HA 0.360 4.531 4.170 0.003 0.000 0.302 64 I C -1.139 174.991 176.117 0.022 0.000 1.188 64 I CA -0.667 60.640 61.300 0.012 0.000 1.014 64 I CB 2.430 40.437 38.000 0.012 0.000 1.242 64 I HN 0.636 8.846 8.210 -0.000 0.000 0.430 65 E N 5.333 125.547 120.200 0.023 0.000 2.283 65 E HA 0.505 4.856 4.350 0.003 0.000 0.258 65 E C -1.619 175.008 176.600 0.044 0.000 0.893 65 E CA -0.406 56.017 56.400 0.038 0.000 0.798 65 E CB 1.601 31.318 29.700 0.028 0.000 1.242 65 E HN 0.415 8.775 8.360 -0.000 0.000 0.414 66 I N 3.906 124.515 120.570 0.064 0.000 2.362 66 I HA 0.192 4.364 4.170 0.003 0.000 0.289 66 I C 0.184 176.365 176.117 0.106 0.000 0.994 66 I CA -0.856 60.474 61.300 0.049 0.000 1.158 66 I CB 1.415 39.418 38.000 0.005 0.000 1.315 66 I HN 0.750 8.960 8.210 -0.000 0.000 0.451 67 C N 5.606 124.961 119.300 0.091 0.000 4.165 67 C HA -0.183 4.279 4.460 0.003 0.000 0.299 67 C C 1.631 176.767 174.990 0.244 0.000 1.445 67 C CA 0.829 59.929 59.018 0.138 0.000 2.029 67 C CB -2.503 25.300 27.740 0.106 0.000 1.288 67 C HN 1.296 9.526 8.230 -0.000 0.000 0.752 68 G N -1.452 107.435 108.800 0.145 0.000 2.253 68 G HA2 -0.246 3.716 3.960 0.003 0.000 0.251 68 G HA3 -0.246 3.716 3.960 0.003 0.000 0.251 68 G C -0.284 174.622 174.900 0.010 0.000 0.998 68 G CA 0.546 45.677 45.100 0.051 0.000 0.621 68 G HN 0.849 9.139 8.290 -0.000 0.000 0.524 69 H N 1.703 120.774 119.070 0.002 0.000 2.723 69 H HA 0.560 5.118 4.556 0.003 0.000 0.294 69 H C 0.632 175.961 175.328 0.002 0.000 1.079 69 H CA -0.022 56.027 56.048 0.002 0.000 1.411 69 H CB 0.770 30.534 29.762 0.003 0.000 1.439 69 H HN 0.282 8.562 8.280 -0.000 0.000 0.474 70 K N 2.077 122.528 120.400 0.085 0.000 2.270 70 K HA 0.655 4.977 4.320 0.003 0.000 0.276 70 K C -0.263 176.373 176.600 0.060 0.000 1.023 70 K CA -0.410 55.910 56.287 0.055 0.000 0.955 70 K CB 1.095 33.611 32.500 0.025 0.000 0.975 70 K HN 0.709 8.959 8.250 -0.000 0.000 0.471 71 A N 2.821 125.668 122.820 0.045 0.000 2.602 71 A HA 0.730 5.052 4.320 0.003 0.000 0.290 71 A C -1.309 176.292 177.584 0.029 0.000 1.114 71 A CA -0.822 51.237 52.037 0.038 0.000 0.683 71 A CB 1.124 20.145 19.000 0.036 0.000 1.281 71 A HN 0.625 8.775 8.150 -0.000 0.000 0.416 72 I N -0.146 120.441 120.570 0.027 0.000 2.730 72 I HA 0.772 4.944 4.170 0.003 0.000 0.298 72 I C 0.431 176.565 176.117 0.028 0.000 1.089 72 I CA -0.434 60.883 61.300 0.027 0.000 1.041 72 I CB 2.559 40.574 38.000 0.026 0.000 1.235 72 I HN 1.157 9.367 8.210 -0.000 0.000 0.423 73 G N 2.234 111.054 108.800 0.033 0.000 2.320 73 G HA2 0.293 4.255 3.960 0.003 0.000 0.296 73 G HA3 0.293 4.255 3.960 0.003 0.000 0.296 73 G C -1.469 173.461 174.900 0.050 0.000 1.306 73 G CA -0.596 44.526 45.100 0.037 0.000 0.836 73 G HN 0.398 8.688 8.290 -0.000 0.000 0.517 74 T N 0.233 114.819 114.554 0.053 0.000 2.869 74 T HA 0.552 4.904 4.350 0.003 0.000 0.295 74 T C -0.090 174.655 174.700 0.076 0.000 0.987 74 T CA -0.063 62.082 62.100 0.074 0.000 1.109 74 T CB 1.300 70.207 68.868 0.065 0.000 0.932 74 T HN 0.647 8.887 8.240 -0.000 0.000 0.518 75 V N 4.817 124.797 119.914 0.110 0.000 2.656 75 V HA 0.496 4.618 4.120 0.003 0.000 0.307 75 V C -0.356 175.829 176.094 0.152 0.000 1.051 75 V CA -0.935 61.424 62.300 0.098 0.000 0.893 75 V CB 1.791 33.653 31.823 0.065 0.000 0.999 75 V HN 0.702 8.892 8.190 -0.000 0.000 0.426 76 L N 4.428 125.713 121.223 0.105 0.000 2.317 76 L HA 0.734 5.076 4.340 0.003 0.000 0.281 76 L C -0.783 176.138 176.870 0.085 0.000 1.024 76 L CA -0.863 54.044 54.840 0.111 0.000 0.810 76 L CB 1.967 44.066 42.059 0.067 0.000 1.240 76 L HN 0.341 8.571 8.230 -0.000 0.000 0.427 77 V N 1.769 121.743 119.914 0.100 0.000 2.448 77 V HA 0.943 5.065 4.120 0.003 0.000 0.295 77 V C 0.325 176.421 176.094 0.003 0.000 1.025 77 V CA -0.233 62.092 62.300 0.041 0.000 0.859 77 V CB 1.342 33.195 31.823 0.050 0.000 0.988 77 V HN 1.019 9.209 8.190 -0.000 0.000 0.431 78 G N 4.771 113.564 108.800 -0.011 0.000 2.341 78 G HA2 0.429 4.390 3.960 0.003 0.000 0.299 78 G HA3 0.429 4.390 3.960 0.003 0.000 0.299 78 G C -3.008 171.883 174.900 -0.015 0.000 1.274 78 G CA -0.461 44.628 45.100 -0.018 0.000 0.853 78 G HN 0.390 8.680 8.290 -0.000 0.000 0.493 79 P HA 0.140 4.560 4.420 -0.000 0.000 0.249 79 P C 0.416 177.712 177.300 -0.006 0.000 1.686 79 P CA 0.419 63.514 63.100 -0.007 0.000 0.873 79 P CB -0.428 31.271 31.700 -0.002 0.000 1.828 80 T N 1.984 116.532 114.554 -0.009 0.000 2.907 80 T HA 0.207 4.559 4.350 0.003 0.000 0.298 80 T C -0.941 173.752 174.700 -0.012 0.000 1.017 80 T CA -1.619 60.473 62.100 -0.012 0.000 1.118 80 T CB 0.568 69.428 68.868 -0.013 0.000 0.948 80 T HN 0.084 8.324 8.240 -0.000 0.000 0.531 81 P HA 0.141 4.561 4.420 -0.000 0.000 0.229 81 P C 0.144 177.437 177.300 -0.011 0.000 1.160 81 P CA 0.367 63.461 63.100 -0.011 0.000 0.777 81 P CB 0.256 31.950 31.700 -0.010 0.000 0.814 82 V N -0.110 119.796 119.914 -0.012 0.000 3.012 82 V HA 0.360 4.482 4.120 0.003 0.000 0.307 82 V C -1.365 174.721 176.094 -0.013 0.000 1.166 82 V CA -1.113 61.180 62.300 -0.012 0.000 0.974 82 V CB 2.241 34.057 31.823 -0.011 0.000 1.040 82 V HN -0.175 8.015 8.190 -0.000 0.000 0.428 83 N N 4.544 123.237 118.700 -0.012 0.000 2.483 83 N HA 0.439 5.181 4.740 0.003 0.000 0.264 83 N C -0.747 174.756 175.510 -0.012 0.000 1.197 83 N CA 0.406 53.449 53.050 -0.012 0.000 0.927 83 N CB 0.910 39.390 38.487 -0.012 0.000 1.065 83 N HN 0.606 8.986 8.380 -0.000 0.000 0.461 84 I N 2.851 123.413 120.570 -0.012 0.000 2.499 84 I HA 0.281 4.453 4.170 0.003 0.000 0.288 84 I C -0.455 175.655 176.117 -0.011 0.000 1.048 84 I CA -0.754 60.538 61.300 -0.013 0.000 1.062 84 I CB 1.922 39.911 38.000 -0.017 0.000 1.238 84 I HN 0.148 8.358 8.210 -0.000 0.000 0.426 85 I N 5.151 125.714 120.570 -0.012 0.000 2.304 85 I HA 0.356 4.528 4.170 0.003 0.000 0.291 85 I C 0.872 176.982 176.117 -0.012 0.000 1.018 85 I CA 0.040 61.334 61.300 -0.010 0.000 1.260 85 I CB 0.778 38.770 38.000 -0.013 0.000 1.390 85 I HN 0.614 8.824 8.210 -0.000 0.000 0.475 86 G N 5.778 114.573 108.800 -0.008 0.000 2.535 86 G HA2 0.346 4.308 3.960 0.003 0.000 0.303 86 G HA3 0.346 4.308 3.960 0.003 0.000 0.303 86 G C 0.915 175.811 174.900 -0.007 0.000 1.237 86 G CA -0.496 44.598 45.100 -0.009 0.000 0.986 86 G HN 0.591 8.881 8.290 -0.000 0.000 0.494 87 R N 0.131 120.627 120.500 -0.007 0.000 2.127 87 R HA -0.141 4.201 4.340 0.003 0.000 0.238 87 R C 2.413 178.713 176.300 -0.001 0.000 1.134 87 R CA 1.408 57.505 56.100 -0.005 0.000 0.975 87 R CB -0.183 30.115 30.300 -0.004 0.000 0.865 87 R HN 0.724 8.994 8.270 -0.000 0.000 0.447 88 N N 1.148 119.851 118.700 0.003 0.000 2.272 88 N HA -0.202 4.540 4.740 0.003 0.000 0.185 88 N C 1.421 176.937 175.510 0.009 0.000 1.014 88 N CA 1.473 54.528 53.050 0.009 0.000 0.870 88 N CB -0.114 38.382 38.487 0.015 0.000 0.975 88 N HN 0.319 8.699 8.380 -0.000 0.000 0.433 89 L N -0.417 120.809 121.223 0.005 0.000 2.500 89 L HA 0.234 4.576 4.340 0.003 0.000 0.219 89 L C 2.371 179.237 176.870 -0.007 0.000 1.057 89 L CA -0.059 54.783 54.840 0.003 0.000 0.854 89 L CB -0.063 41.998 42.059 0.004 0.000 1.078 89 L HN -0.042 8.188 8.230 -0.000 0.000 0.480 90 L N 0.281 121.495 121.223 -0.014 0.000 2.127 90 L HA -0.205 4.136 4.340 0.003 0.000 0.211 90 L C 2.770 179.626 176.870 -0.023 0.000 1.089 90 L CA 1.992 56.816 54.840 -0.026 0.000 0.757 90 L CB -0.974 41.070 42.059 -0.024 0.000 0.899 90 L HN 0.459 8.689 8.230 -0.000 0.000 0.434 91 T N -3.862 110.685 114.554 -0.010 0.000 2.821 91 T HA -0.180 4.172 4.350 0.003 0.000 0.267 91 T C 1.823 176.523 174.700 -0.000 0.000 1.046 91 T CA 0.698 62.794 62.100 -0.005 0.000 1.139 91 T CB -0.198 68.671 68.868 0.001 0.000 0.871 91 T HN 0.242 8.482 8.240 -0.000 0.000 0.454 92 Q N 1.420 121.222 119.800 0.004 0.000 2.224 92 Q HA 0.107 4.449 4.340 0.003 0.000 0.203 92 Q C 2.393 178.407 176.000 0.023 0.000 0.970 92 Q CA 1.073 56.885 55.803 0.016 0.000 0.865 92 Q CB -0.486 28.265 28.738 0.020 0.000 0.922 92 Q HN 0.899 9.169 8.270 -0.000 0.000 0.445 93 I N -3.935 116.633 120.570 -0.003 0.000 3.812 93 I HA 0.367 4.538 4.170 0.003 0.000 0.320 93 I C 0.710 176.802 176.117 -0.043 0.000 1.276 93 I CA 0.473 61.758 61.300 -0.025 0.000 1.164 93 I CB -0.214 37.696 38.000 -0.150 0.000 1.009 93 I HN 0.101 8.311 8.210 -0.000 0.000 0.431 94 G N 1.778 110.569 108.800 -0.016 0.000 2.225 94 G HA2 -0.299 3.663 3.960 0.003 0.000 0.264 94 G HA3 -0.299 3.663 3.960 0.003 0.000 0.264 94 G C 0.083 174.961 174.900 -0.036 0.000 1.060 94 G CA 0.127 45.221 45.100 -0.011 0.000 0.833 94 G HN 0.612 8.902 8.290 -0.000 0.000 0.498 95 C N 1.573 120.844 119.300 -0.049 0.000 2.452 95 C HA 0.913 5.375 4.460 0.003 0.000 0.379 95 C C 1.021 175.996 174.990 -0.026 0.000 1.275 95 C CA 0.738 59.726 59.018 -0.050 0.000 2.056 95 C CB 0.155 27.858 27.740 -0.062 0.000 2.506 95 C HN 1.235 9.465 8.230 -0.000 0.000 0.560 96 T N 4.267 118.810 114.554 -0.018 0.000 2.864 96 T HA 0.598 4.950 4.350 0.003 0.000 0.299 96 T C -1.004 173.701 174.700 0.008 0.000 1.166 96 T CA -0.786 61.310 62.100 -0.005 0.000 1.007 96 T CB 0.916 69.779 68.868 -0.008 0.000 1.219 96 T HN 0.614 8.854 8.240 -0.000 0.000 0.506 97 L N 1.971 123.212 121.223 0.030 0.000 2.289 97 L HA 0.613 4.955 4.340 0.003 0.000 0.285 97 L C -0.525 176.398 176.870 0.088 0.000 1.049 97 L CA -0.798 54.086 54.840 0.073 0.000 0.804 97 L CB 1.120 43.246 42.059 0.112 0.000 1.195 97 L HN 0.732 8.962 8.230 -0.000 0.000 0.428 98 N N 3.172 121.940 118.700 0.114 0.000 2.235 98 N HA 0.791 5.533 4.740 0.003 0.000 0.293 98 N C -1.153 174.464 175.510 0.177 0.000 1.083 98 N CA -0.505 52.574 53.050 0.047 0.000 0.801 98 N CB 2.254 40.736 38.487 -0.009 0.000 1.559 98 N HN 0.453 8.833 8.380 -0.000 0.000 0.472 99 F N 0.000 119.929 119.950 -0.034 0.000 2.286 99 F HA 0.000 4.529 4.527 0.004 0.000 0.279 99 F CA 0.000 57.977 58.000 -0.038 0.000 1.383 99 F CB 0.000 38.970 39.000 -0.049 0.000 1.145 99 F HN 0.000 8.300 8.300 -0.000 0.000 0.574