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 1y4o_7_A DATA FIRST_RESID 1 DATA SEQUENCE GHHHHHHLEA EVEETLKRLQ SQKGVQGIIV VNTEGIPIKS TMDNPTTTQY DATA SEQUENCE ANLMHNFILK ARSTVREIDP QNDLTFLRIR SKKNEIMVAP DKDYFLIVIQ DATA SEQUENCE NPTE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.827 3.960 -0.221 0.000 0.244 1 G C 0.000 174.767 174.900 -0.221 0.000 0.946 1 G CA 0.000 44.972 45.100 -0.213 0.000 0.502 2 H N 1.507 120.449 119.070 -0.213 0.000 2.516 2 H HA 0.154 4.766 4.556 0.094 0.000 0.284 2 H C 0.086 175.372 175.328 -0.070 0.000 0.999 2 H CA 0.505 56.527 56.048 -0.043 0.000 1.303 2 H CB 1.279 31.048 29.762 0.012 0.000 1.452 2 H HN 0.087 8.359 8.280 -0.014 0.000 0.530 3 H N -0.126 118.897 119.070 -0.078 0.000 3.015 3 H HA 0.090 4.552 4.556 -0.156 0.000 0.268 3 H C -0.328 174.810 175.328 -0.317 0.000 1.113 3 H CA 0.547 56.489 56.048 -0.176 0.000 1.479 3 H CB -0.399 29.281 29.762 -0.136 0.000 1.493 3 H HN -0.154 7.890 8.280 -0.393 0.000 0.486 4 H N 4.599 123.673 119.070 0.007 0.000 2.800 4 H HA 0.137 4.728 4.556 0.058 0.000 0.257 4 H C -0.317 175.077 175.328 0.111 0.000 0.967 4 H CA 0.391 56.467 56.048 0.046 0.000 1.192 4 H CB 2.254 32.032 29.762 0.026 0.000 1.441 4 H HN 0.260 8.556 8.280 0.026 0.000 0.461 5 H N 0.751 119.980 119.070 0.264 0.000 3.330 5 H HA 0.050 4.702 4.556 0.160 0.000 0.260 5 H C -1.474 174.004 175.328 0.250 0.000 1.439 5 H CA -0.823 55.343 56.048 0.197 0.000 1.540 5 H CB -1.398 28.452 29.762 0.147 0.000 1.698 5 H HN -0.048 8.185 8.280 -0.080 0.000 0.516 6 H N 6.330 125.494 119.070 0.156 0.000 2.820 6 H HA 0.114 4.748 4.556 0.129 0.000 0.278 6 H C 0.208 175.598 175.328 0.103 0.000 1.142 6 H CA -1.482 54.640 56.048 0.122 0.000 1.346 6 H CB 0.260 30.072 29.762 0.083 0.000 1.438 6 H HN -0.120 8.352 8.280 0.320 0.000 0.473 7 H N 7.726 126.739 119.070 -0.095 0.000 2.547 7 H HA -0.107 4.443 4.556 -0.011 0.000 0.272 7 H C 1.234 176.463 175.328 -0.165 0.000 0.989 7 H CA 1.822 57.820 56.048 -0.083 0.000 1.214 7 H CB 0.226 29.951 29.762 -0.062 0.000 1.389 7 H HN 0.488 8.893 8.280 0.209 0.000 0.577 8 L N -1.223 119.849 121.223 -0.252 0.000 2.189 8 L HA -0.295 3.922 4.340 -0.205 0.000 0.214 8 L C 1.448 178.238 176.870 -0.132 0.000 1.097 8 L CA 2.854 57.540 54.840 -0.256 0.000 0.764 8 L CB -0.565 41.260 42.059 -0.389 0.000 0.900 8 L HN 0.134 7.987 8.230 -0.518 0.067 0.436 9 E N -1.414 118.771 120.200 -0.026 0.000 2.204 9 E HA -0.345 3.965 4.350 -0.067 0.000 0.194 9 E C 2.333 178.902 176.600 -0.052 0.000 0.989 9 E CA 2.780 59.167 56.400 -0.023 0.000 0.824 9 E CB -0.519 29.206 29.700 0.042 0.000 0.756 9 E HN -0.504 7.834 8.360 0.027 0.039 0.477 10 A N -0.853 121.943 122.820 -0.041 0.000 1.970 10 A HA -0.152 4.152 4.320 -0.026 0.000 0.216 10 A C 1.251 178.812 177.584 -0.038 0.000 1.170 10 A CA 2.421 54.441 52.037 -0.028 0.000 0.645 10 A CB -0.304 18.692 19.000 -0.007 0.000 0.816 10 A HN -0.268 7.734 8.150 -0.033 0.128 0.447 11 E N -2.594 117.564 120.200 -0.069 0.000 2.033 11 E HA -0.178 4.136 4.350 -0.059 0.000 0.189 11 E C 2.371 178.889 176.600 -0.138 0.000 0.979 11 E CA 2.851 59.191 56.400 -0.100 0.000 0.802 11 E CB 0.431 30.043 29.700 -0.146 0.000 0.763 11 E HN -0.770 7.466 8.360 -0.072 0.080 0.449 12 V N -2.246 117.536 119.914 -0.220 0.000 2.302 12 V HA -0.268 3.693 4.120 -0.266 0.000 0.243 12 V C 1.630 177.592 176.094 -0.220 0.000 1.036 12 V CA 4.474 66.574 62.300 -0.333 0.000 1.020 12 V CB -0.256 31.083 31.823 -0.807 0.000 0.657 12 V HN 0.523 8.464 8.190 -0.220 0.117 0.453 13 E N 0.578 120.676 120.200 -0.168 0.000 2.051 13 E HA -0.438 3.856 4.350 -0.093 0.000 0.192 13 E C 2.227 178.799 176.600 -0.047 0.000 0.991 13 E CA 3.200 59.545 56.400 -0.091 0.000 0.799 13 E CB -0.575 29.089 29.700 -0.059 0.000 0.748 13 E HN -0.703 7.555 8.360 -0.169 0.000 0.449 14 E N -0.987 119.190 120.200 -0.038 0.000 2.051 14 E HA -0.242 4.105 4.350 -0.005 0.000 0.192 14 E C 2.237 178.840 176.600 0.005 0.000 0.991 14 E CA 2.786 59.180 56.400 -0.010 0.000 0.799 14 E CB -0.378 29.320 29.700 -0.002 0.000 0.748 14 E HN -0.460 7.869 8.360 -0.051 0.000 0.449 15 T N 2.325 116.880 114.554 0.003 0.000 2.942 15 T HA -0.275 4.109 4.350 0.057 0.000 0.265 15 T C 1.545 176.263 174.700 0.030 0.000 1.062 15 T CA 4.449 66.571 62.100 0.037 0.000 1.139 15 T CB 0.127 69.029 68.868 0.057 0.000 0.883 15 T HN -0.747 7.480 8.240 -0.022 0.000 0.468 16 L N 1.636 122.861 121.223 0.002 0.000 2.093 16 L HA -0.196 4.168 4.340 0.039 0.000 0.208 16 L C 0.865 177.750 176.870 0.025 0.000 1.085 16 L CA 2.747 57.599 54.840 0.020 0.000 0.755 16 L CB -0.672 41.393 42.059 0.011 0.000 0.904 16 L HN 0.331 8.428 8.230 -0.029 0.117 0.435 17 K N -0.778 119.631 120.400 0.014 0.000 2.026 17 K HA -0.400 3.930 4.320 0.017 0.000 0.208 17 K C 2.230 178.842 176.600 0.020 0.000 1.048 17 K CA 3.688 59.985 56.287 0.016 0.000 0.929 17 K CB -0.034 32.471 32.500 0.009 0.000 0.713 17 K HN -0.143 8.102 8.250 0.004 0.008 0.439 18 R N -2.484 118.030 120.500 0.024 0.000 2.148 18 R HA -0.185 4.167 4.340 0.020 0.000 0.223 18 R C 2.504 178.823 176.300 0.030 0.000 1.088 18 R CA 2.471 58.587 56.100 0.026 0.000 0.985 18 R CB -0.624 29.693 30.300 0.029 0.000 0.880 18 R HN -0.582 7.702 8.270 0.024 0.000 0.451 19 L N -0.998 120.248 121.223 0.038 0.000 2.079 19 L HA -0.322 4.219 4.340 0.042 -0.175 0.210 19 L C 2.830 179.718 176.870 0.030 0.000 1.081 19 L CA 2.691 57.556 54.840 0.040 0.000 0.752 19 L CB -0.616 41.473 42.059 0.050 0.000 0.896 19 L HN 0.187 8.335 8.230 0.040 0.106 0.433 20 Q N -5.018 114.799 119.800 0.028 0.000 2.451 20 Q HA -0.168 4.185 4.340 0.022 0.000 0.206 20 Q C 0.438 176.449 176.000 0.018 0.000 0.947 20 Q CA 1.503 57.319 55.803 0.023 0.000 0.937 20 Q CB 0.133 28.885 28.738 0.024 0.000 1.025 20 Q HN -0.499 7.783 8.270 0.029 0.005 0.511 21 S N -2.657 113.053 115.700 0.017 0.000 2.503 21 S HA 0.063 4.540 4.470 0.012 0.000 0.215 21 S C 0.045 174.652 174.600 0.011 0.000 1.003 21 S CA 1.058 59.266 58.200 0.013 0.000 0.910 21 S CB 1.115 64.322 63.200 0.013 0.000 0.790 21 S HN -0.472 7.633 8.310 0.020 0.218 0.514 22 Q N 0.914 120.722 119.800 0.014 0.000 2.835 22 Q HA 0.083 4.428 4.340 0.008 0.000 0.235 22 Q C -0.798 175.207 176.000 0.009 0.000 1.313 22 Q CA -1.179 54.630 55.803 0.011 0.000 1.053 22 Q CB -1.119 27.627 28.738 0.013 0.000 1.443 22 Q HN -0.661 7.465 8.270 0.017 0.155 0.576 23 K N 3.538 123.942 120.400 0.007 0.000 2.126 23 K HA -0.136 4.188 4.320 0.006 0.000 0.257 23 K C 1.018 177.620 176.600 0.003 0.000 1.007 23 K CA 0.649 56.940 56.287 0.006 0.000 0.928 23 K CB 0.401 32.905 32.500 0.006 0.000 1.013 23 K HN -0.339 7.880 8.250 0.007 0.035 0.473 24 G N 0.754 109.555 108.800 0.003 0.000 2.148 24 G HA2 -0.218 3.743 3.960 0.001 0.000 0.203 24 G HA3 -0.218 3.743 3.960 0.001 0.000 0.203 24 G C -2.232 172.668 174.900 -0.000 0.000 0.993 24 G CA -0.146 44.954 45.100 0.001 0.000 0.661 24 G HN 0.208 8.500 8.290 0.003 0.000 0.518 25 V N 0.143 120.057 119.914 -0.000 0.000 2.509 25 V HA 0.053 4.235 4.120 -0.007 -0.066 0.284 25 V C -0.778 175.313 176.094 -0.006 0.000 1.047 25 V CA 0.200 62.498 62.300 -0.004 0.000 0.952 25 V CB 0.822 32.644 31.823 -0.001 0.000 0.988 25 V HN -0.511 7.618 8.190 0.002 0.062 0.469 26 Q N 7.174 126.967 119.800 -0.012 0.000 2.269 26 Q HA 0.109 4.447 4.340 -0.003 0.000 0.201 26 Q C 0.118 176.111 176.000 -0.012 0.000 0.946 26 Q CA 1.574 57.371 55.803 -0.010 0.000 0.877 26 Q CB 1.254 29.985 28.738 -0.011 0.000 0.963 26 Q HN 1.014 9.155 8.270 -0.019 0.117 0.472 27 G N -4.593 104.193 108.800 -0.023 0.000 2.633 27 G HA2 0.249 4.205 3.960 -0.007 0.000 0.299 27 G HA3 0.249 4.195 3.960 -0.025 0.000 0.299 27 G C -3.528 171.354 174.900 -0.030 0.000 1.501 27 G CA 0.217 45.304 45.100 -0.022 0.000 0.887 27 G HN -0.636 7.618 8.290 -0.030 0.018 0.561 28 I N 2.293 122.857 120.570 -0.010 0.000 2.377 28 I HA 0.556 4.720 4.170 -0.011 0.000 0.293 28 I C -2.734 173.385 176.117 0.004 0.000 0.987 28 I CA -2.168 59.132 61.300 -0.001 0.000 1.185 28 I CB 2.566 40.578 38.000 0.020 0.000 1.341 28 I HN 0.544 8.753 8.210 -0.001 0.000 0.455 29 I N 9.035 129.605 120.570 0.001 0.000 2.495 29 I HA 0.293 4.477 4.170 0.023 0.000 0.277 29 I C -2.289 173.862 176.117 0.057 0.000 1.045 29 I CA -0.916 60.392 61.300 0.013 0.000 1.135 29 I CB 1.453 39.435 38.000 -0.031 0.000 1.241 29 I HN 0.975 9.076 8.210 -0.005 0.106 0.469 30 V N 9.124 129.089 119.914 0.084 0.000 2.334 30 V HA 0.878 5.325 4.120 0.166 -0.228 0.281 30 V C -2.400 173.764 176.094 0.117 0.000 1.016 30 V CA -3.034 59.350 62.300 0.140 0.000 0.832 30 V CB 1.774 33.708 31.823 0.185 0.000 0.999 30 V HN 0.537 8.770 8.190 0.071 0.000 0.439 31 V N 9.620 129.623 119.914 0.148 0.000 2.735 31 V HA 0.346 4.634 4.120 0.051 -0.137 0.310 31 V C -0.816 175.380 176.094 0.171 0.000 1.061 31 V CA -2.755 59.616 62.300 0.117 0.000 0.913 31 V CB 3.652 35.538 31.823 0.105 0.000 1.005 31 V HN -0.097 8.226 8.190 0.221 0.000 0.428 32 N N 4.958 123.673 118.700 0.025 0.000 2.415 32 N HA 0.042 4.788 4.740 -0.167 -0.106 0.248 32 N C 2.215 177.866 175.510 0.236 0.000 1.271 32 N CA 0.488 53.520 53.050 -0.029 0.000 0.913 32 N CB 0.511 38.911 38.487 -0.145 0.000 1.129 32 N HN 0.840 9.095 8.380 -0.026 0.109 0.444 33 T N 2.187 116.865 114.554 0.207 0.000 2.803 33 T HA -0.290 4.452 4.350 0.653 0.000 0.269 33 T C 0.563 175.157 174.700 -0.176 0.000 1.052 33 T CA 3.668 65.902 62.100 0.223 0.000 1.136 33 T CB 0.073 69.013 68.868 0.120 0.000 0.864 33 T HN 0.833 9.024 8.240 0.075 0.094 0.467 34 E N -2.060 118.086 120.200 -0.089 0.000 2.482 34 E HA -0.074 4.172 4.350 -0.172 0.000 0.196 34 E C 0.204 176.758 176.600 -0.077 0.000 1.047 34 E CA 0.067 56.397 56.400 -0.115 0.000 0.869 34 E CB -0.012 29.654 29.700 -0.056 0.000 0.836 34 E HN -0.096 8.223 8.360 -0.030 0.023 0.520 35 G N -1.469 107.346 108.800 0.026 0.000 2.134 35 G HA2 -0.374 3.807 3.960 0.368 0.000 0.209 35 G HA3 -0.374 3.657 3.960 0.117 0.000 0.209 35 G C -0.612 174.339 174.900 0.084 0.000 0.993 35 G CA 0.069 45.264 45.100 0.158 0.000 0.669 35 G HN -0.036 8.105 8.290 0.066 0.189 0.519 36 I N 0.942 121.538 120.570 0.043 0.000 2.291 36 I HA 0.172 4.351 4.170 0.016 0.000 0.292 36 I C -2.034 174.087 176.117 0.008 0.000 1.064 36 I CA -3.297 58.009 61.300 0.010 0.000 1.269 36 I CB 0.947 38.931 38.000 -0.026 0.000 1.418 36 I HN -0.723 7.508 8.210 0.035 0.000 0.485 37 P HA 0.050 4.606 4.420 0.032 -0.117 0.269 37 P C -1.024 176.281 177.300 0.008 0.000 1.252 37 P CA 0.121 63.235 63.100 0.023 0.000 0.780 37 P CB -0.014 31.703 31.700 0.028 0.000 0.829 38 I N 5.139 125.708 120.570 -0.002 0.000 3.030 38 I HA -0.031 4.134 4.170 -0.008 0.000 0.270 38 I C -0.561 175.583 176.117 0.046 0.000 1.211 38 I CA 0.068 61.368 61.300 0.000 0.000 1.479 38 I CB 1.613 39.581 38.000 -0.054 0.000 1.105 38 I HN 0.191 8.401 8.210 0.000 0.000 0.447 39 K N -1.584 118.850 120.400 0.056 0.000 2.600 39 K HA 0.128 4.475 4.320 0.046 0.000 0.262 39 K C -2.428 174.203 176.600 0.052 0.000 0.935 39 K CA 0.105 56.427 56.287 0.057 0.000 0.866 39 K CB 2.466 35.011 32.500 0.074 0.000 1.354 39 K HN -0.498 7.763 8.250 0.055 0.021 0.419 40 S N 3.233 118.957 115.700 0.040 0.000 2.552 40 S HA 0.753 5.443 4.470 0.034 -0.199 0.272 40 S C -0.604 174.012 174.600 0.027 0.000 1.150 40 S CA -0.089 58.131 58.200 0.033 0.000 0.849 40 S CB 3.250 66.469 63.200 0.032 0.000 1.113 40 S HN 0.291 8.623 8.310 0.037 0.000 0.458 41 T N -0.773 113.794 114.554 0.021 0.000 3.266 41 T HA 0.170 4.532 4.350 0.019 0.000 0.278 41 T C -0.754 173.957 174.700 0.017 0.000 1.010 41 T CA -0.389 61.721 62.100 0.018 0.000 0.909 41 T CB 0.476 69.353 68.868 0.015 0.000 1.122 41 T HN 0.536 8.787 8.240 0.018 0.000 0.536 42 M N 0.368 119.981 119.600 0.021 0.000 2.662 42 M HA 0.234 4.729 4.480 0.025 0.000 0.310 42 M C -1.139 175.179 176.300 0.031 0.000 1.204 42 M CA -1.477 53.839 55.300 0.027 0.000 0.891 42 M CB 2.662 35.280 32.600 0.031 0.000 1.732 42 M HN -0.508 7.716 8.290 0.023 0.079 0.467 43 D N 1.473 121.893 120.400 0.034 0.000 2.362 43 D HA 0.038 4.692 4.640 0.024 0.000 0.242 43 D C 0.772 177.091 176.300 0.032 0.000 1.132 43 D CA 0.332 54.349 54.000 0.029 0.000 0.907 43 D CB 1.512 42.327 40.800 0.025 0.000 1.195 43 D HN 0.092 8.485 8.370 0.038 0.000 0.429 44 N N 2.311 121.024 118.700 0.023 0.000 2.036 44 N HA -0.248 4.507 4.740 0.024 0.000 0.195 44 N C 0.041 175.561 175.510 0.016 0.000 1.037 44 N CA 4.850 57.912 53.050 0.020 0.000 0.855 44 N CB -2.072 36.423 38.487 0.014 0.000 1.033 44 N HN 0.429 8.820 8.380 0.019 0.000 0.423 45 P HA -0.102 4.311 4.420 -0.012 0.000 0.214 45 P C 1.464 178.760 177.300 -0.007 0.000 1.163 45 P CA 3.233 66.330 63.100 -0.005 0.000 0.889 45 P CB -0.600 31.095 31.700 -0.008 0.000 0.790 46 T N 0.752 115.318 114.554 0.021 0.000 2.720 46 T HA -0.278 4.292 4.350 -0.011 -0.227 0.268 46 T C 2.383 177.166 174.700 0.138 0.000 1.037 46 T CA 4.767 66.904 62.100 0.062 0.000 1.144 46 T CB -0.473 68.467 68.868 0.120 0.000 0.864 46 T HN -0.223 8.033 8.240 0.027 0.000 0.444 47 T N 4.137 118.758 114.554 0.111 0.000 2.746 47 T HA -0.442 4.010 4.350 0.170 0.000 0.267 47 T C 1.947 176.684 174.700 0.061 0.000 1.039 47 T CA 5.312 67.477 62.100 0.109 0.000 1.142 47 T CB -0.191 68.712 68.868 0.058 0.000 0.866 47 T HN 0.225 8.511 8.240 0.076 0.000 0.444 48 T N 3.905 118.469 114.554 0.017 0.000 2.746 48 T HA -0.371 3.974 4.350 -0.008 0.000 0.267 48 T C 2.032 176.697 174.700 -0.058 0.000 1.039 48 T CA 4.994 67.085 62.100 -0.014 0.000 1.142 48 T CB -0.508 68.351 68.868 -0.014 0.000 0.866 48 T HN 0.137 8.388 8.240 0.019 0.000 0.444 49 Q N 1.497 121.236 119.800 -0.102 0.000 2.077 49 Q HA -0.388 3.845 4.340 -0.178 0.000 0.206 49 Q C 2.818 178.657 176.000 -0.269 0.000 0.989 49 Q CA 3.468 59.136 55.803 -0.225 0.000 0.853 49 Q CB -0.126 28.396 28.738 -0.360 0.000 0.907 49 Q HN -0.038 8.186 8.270 -0.077 0.000 0.418 50 Y N -1.157 119.083 120.300 -0.100 0.000 2.184 50 Y HA -0.392 4.084 4.550 -0.124 0.000 0.290 50 Y C 1.942 177.705 175.900 -0.229 0.000 1.129 50 Y CA 3.162 61.182 58.100 -0.134 0.000 1.144 50 Y CB -0.398 37.999 38.460 -0.105 0.000 0.995 50 Y HN -0.401 7.845 8.280 -0.055 0.000 0.513 51 A N -1.446 121.315 122.820 -0.098 0.000 1.883 51 A HA -0.490 3.509 4.320 -0.535 0.000 0.217 51 A C 1.984 179.245 177.584 -0.539 0.000 1.186 51 A CA 3.265 55.077 52.037 -0.374 0.000 0.624 51 A CB -0.937 17.945 19.000 -0.197 0.000 0.822 51 A HN 0.633 8.672 8.150 -0.004 0.109 0.444 52 N N -1.366 117.210 118.700 -0.208 0.000 2.058 52 N HA -0.291 4.483 4.740 0.056 0.000 0.191 52 N C 2.062 177.524 175.510 -0.081 0.000 1.037 52 N CA 3.293 56.300 53.050 -0.072 0.000 0.848 52 N CB 0.217 38.685 38.487 -0.032 0.000 1.021 52 N HN -0.108 8.191 8.380 -0.135 0.000 0.422 53 L N -0.843 120.316 121.223 -0.107 0.000 2.217 53 L HA -0.161 4.166 4.340 -0.021 0.000 0.211 53 L C 1.674 178.522 176.870 -0.036 0.000 1.107 53 L CA 2.834 57.636 54.840 -0.064 0.000 0.783 53 L CB 0.030 42.030 42.059 -0.099 0.000 0.919 53 L HN -0.705 7.447 8.230 -0.130 0.000 0.442 54 M N -1.503 118.006 119.600 -0.151 0.000 2.200 54 M HA -0.344 4.165 4.480 0.048 0.000 0.265 54 M C 2.602 178.791 176.300 -0.185 0.000 1.066 54 M CA 2.087 57.286 55.300 -0.168 0.000 1.127 54 M CB -1.624 30.773 32.600 -0.338 0.000 1.379 54 M HN 0.355 8.395 8.290 -0.224 0.116 0.420 55 H N -0.267 118.691 119.070 -0.187 0.000 2.353 55 H HA -0.375 4.108 4.556 -0.122 0.000 0.300 55 H C 2.382 177.715 175.328 0.007 0.000 1.090 55 H CA 3.367 59.353 56.048 -0.104 0.000 1.327 55 H CB -0.308 29.412 29.762 -0.069 0.000 1.383 55 H HN -0.023 7.962 8.280 -0.491 0.000 0.508 56 N N -0.763 118.021 118.700 0.139 0.000 2.106 56 N HA -0.329 4.477 4.740 0.110 0.000 0.188 56 N C 1.858 177.467 175.510 0.165 0.000 1.029 56 N CA 3.063 56.188 53.050 0.126 0.000 0.848 56 N CB 0.195 38.740 38.487 0.097 0.000 1.007 56 N HN -0.541 7.811 8.380 0.097 0.086 0.423 57 F N 0.628 120.584 119.950 0.011 0.000 2.149 57 F HA -0.104 4.436 4.527 0.021 0.000 0.294 57 F C 1.583 177.410 175.800 0.045 0.000 1.095 57 F CA 2.915 60.927 58.000 0.019 0.000 1.276 57 F CB 0.518 39.521 39.000 0.006 0.000 1.023 57 F HN 0.111 8.460 8.300 0.259 0.107 0.480 58 I N -0.187 120.402 120.570 0.031 0.000 2.264 58 I HA -0.552 3.528 4.170 -0.151 0.000 0.248 58 I C 1.398 177.515 176.117 0.001 0.000 1.111 58 I CA 3.566 64.868 61.300 0.003 0.000 1.382 58 I CB -0.667 37.472 38.000 0.232 0.000 1.060 58 I HN 0.499 8.691 8.210 0.160 0.114 0.418 59 L N -2.012 119.241 121.223 0.050 0.000 2.083 59 L HA -0.471 3.897 4.340 0.048 0.000 0.209 59 L C 1.962 178.815 176.870 -0.028 0.000 1.083 59 L CA 3.812 58.672 54.840 0.034 0.000 0.752 59 L CB -0.823 41.270 42.059 0.056 0.000 0.899 59 L HN -0.547 7.736 8.230 0.088 0.000 0.433 60 K N -0.449 119.911 120.400 -0.067 0.000 2.062 60 K HA -0.331 3.956 4.320 -0.055 0.000 0.205 60 K C 1.906 178.405 176.600 -0.168 0.000 1.051 60 K CA 3.074 59.302 56.287 -0.097 0.000 0.941 60 K CB -0.382 32.071 32.500 -0.079 0.000 0.719 60 K HN -0.605 7.612 8.250 -0.055 0.000 0.440 61 A N -0.290 122.347 122.820 -0.305 0.000 1.908 61 A HA -0.413 3.712 4.320 -0.324 0.000 0.218 61 A C 1.754 179.250 177.584 -0.146 0.000 1.181 61 A CA 3.464 55.310 52.037 -0.317 0.000 0.627 61 A CB -0.721 18.009 19.000 -0.450 0.000 0.818 61 A HN 0.476 8.235 8.150 -0.367 0.170 0.445 62 R N -1.945 118.497 120.500 -0.097 0.000 2.083 62 R HA -0.354 3.956 4.340 -0.050 0.000 0.237 62 R C 2.306 178.575 176.300 -0.052 0.000 1.137 62 R CA 2.951 59.018 56.100 -0.055 0.000 0.951 62 R CB -0.496 29.786 30.300 -0.031 0.000 0.851 62 R HN 0.499 8.599 8.270 -0.097 0.112 0.434 63 S N -0.394 115.275 115.700 -0.052 0.000 2.368 63 S HA -0.223 4.227 4.470 -0.033 0.000 0.224 63 S C 2.195 176.770 174.600 -0.041 0.000 1.029 63 S CA 3.842 62.018 58.200 -0.040 0.000 0.988 63 S CB -0.368 62.812 63.200 -0.034 0.000 0.838 63 S HN -0.428 7.766 8.310 -0.059 0.080 0.462 64 T N 5.555 120.075 114.554 -0.057 0.000 2.746 64 T HA -0.316 4.273 4.350 -0.033 -0.258 0.267 64 T C 1.880 176.559 174.700 -0.035 0.000 1.039 64 T CA 4.832 66.903 62.100 -0.048 0.000 1.142 64 T CB -0.192 68.635 68.868 -0.068 0.000 0.866 64 T HN 0.230 8.236 8.240 -0.079 0.186 0.444 65 V N 1.290 121.180 119.914 -0.039 0.000 2.287 65 V HA -0.582 3.527 4.120 -0.018 0.000 0.248 65 V C 1.551 177.633 176.094 -0.020 0.000 1.053 65 V CA 4.334 66.619 62.300 -0.025 0.000 1.027 65 V CB -0.319 31.490 31.823 -0.024 0.000 0.646 65 V HN -0.018 8.140 8.190 -0.054 0.000 0.447 66 R N -2.509 117.976 120.500 -0.025 0.000 2.189 66 R HA -0.305 4.023 4.340 -0.020 0.000 0.223 66 R C 2.201 178.491 176.300 -0.017 0.000 1.092 66 R CA 2.764 58.851 56.100 -0.022 0.000 0.989 66 R CB -0.329 29.956 30.300 -0.025 0.000 0.876 66 R HN -0.700 7.551 8.270 -0.031 0.000 0.457 67 E N -1.800 118.389 120.200 -0.017 0.000 2.110 67 E HA -0.281 4.062 4.350 -0.011 0.000 0.193 67 E C 1.945 178.540 176.600 -0.009 0.000 0.988 67 E CA 2.211 58.604 56.400 -0.012 0.000 0.804 67 E CB -0.472 29.221 29.700 -0.012 0.000 0.745 67 E HN -0.238 7.962 8.360 -0.021 0.148 0.458 68 I N -2.566 117.999 120.570 -0.008 0.000 2.113 68 I HA -0.324 3.844 4.170 -0.003 0.000 0.238 68 I C 0.665 176.778 176.117 -0.005 0.000 1.070 68 I CA 2.506 63.803 61.300 -0.005 0.000 1.332 68 I CB 0.734 38.732 38.000 -0.004 0.000 1.044 68 I HN -0.685 7.506 8.210 -0.011 0.013 0.402 69 D N -5.175 115.220 120.400 -0.008 0.000 2.712 69 D HA 0.178 4.852 4.640 -0.009 -0.039 0.231 69 D C -2.475 173.818 176.300 -0.011 0.000 1.105 69 D CA -0.860 53.135 54.000 -0.008 0.000 0.762 69 D CB 1.275 42.071 40.800 -0.006 0.000 2.410 69 D HN -0.740 7.625 8.370 -0.009 0.000 0.467 70 P HA 0.070 4.479 4.420 -0.020 0.000 0.288 70 P C -0.770 176.520 177.300 -0.016 0.000 1.448 70 P CA 0.559 63.649 63.100 -0.017 0.000 0.764 70 P CB -0.947 30.742 31.700 -0.019 0.000 1.472 71 Q N -2.096 117.696 119.800 -0.012 0.000 2.230 71 Q HA -0.263 4.070 4.340 -0.011 0.000 0.202 71 Q C 0.261 176.254 176.000 -0.010 0.000 0.963 71 Q CA 0.987 56.784 55.803 -0.010 0.000 0.866 71 Q CB 0.371 29.105 28.738 -0.006 0.000 0.931 71 Q HN 0.319 8.473 8.270 -0.010 0.110 0.452 72 N N -0.360 118.333 118.700 -0.010 0.000 2.284 72 N HA 0.139 4.873 4.740 -0.010 0.000 0.289 72 N C -2.528 172.973 175.510 -0.014 0.000 1.179 72 N CA -0.689 52.356 53.050 -0.008 0.000 0.774 72 N CB 2.871 41.358 38.487 -0.000 0.000 1.548 72 N HN -0.827 7.521 8.380 -0.011 0.026 0.473 73 D N -0.931 119.459 120.400 -0.017 0.000 2.671 73 D HA 0.309 4.933 4.640 -0.028 0.000 0.232 73 D C -0.672 175.614 176.300 -0.023 0.000 1.114 73 D CA -1.201 52.783 54.000 -0.028 0.000 0.858 73 D CB 3.122 43.896 40.800 -0.045 0.000 1.544 73 D HN 0.048 8.412 8.370 -0.011 0.000 0.471 74 L N 2.881 124.086 121.223 -0.030 0.000 2.628 74 L HA -0.143 4.197 4.340 -0.001 0.000 0.274 74 L C -0.665 176.176 176.870 -0.047 0.000 1.209 74 L CA 1.377 56.202 54.840 -0.025 0.000 0.930 74 L CB 0.782 42.820 42.059 -0.036 0.000 1.183 74 L HN 0.304 8.512 8.230 -0.037 0.000 0.492 75 T N 5.374 119.919 114.554 -0.015 0.000 3.125 75 T HA 0.093 4.341 4.350 -0.170 0.000 0.252 75 T C -1.125 173.428 174.700 -0.245 0.000 0.981 75 T CA 0.949 62.998 62.100 -0.085 0.000 1.069 75 T CB 1.132 70.045 68.868 0.074 0.000 1.091 75 T HN -0.143 8.124 8.240 0.044 0.000 0.460 76 F N -0.947 119.008 119.950 0.008 0.000 2.547 76 F HA 0.244 4.793 4.527 0.036 0.000 0.316 76 F C -1.413 174.412 175.800 0.041 0.000 1.121 76 F CA -0.409 57.607 58.000 0.027 0.000 0.911 76 F CB 3.412 42.425 39.000 0.022 0.000 1.179 76 F HN -0.702 7.750 8.300 0.254 0.000 0.443 77 L N 6.564 127.921 121.223 0.223 0.000 2.384 77 L HA 0.387 4.828 4.340 0.169 0.000 0.261 77 L C -2.372 174.617 176.870 0.198 0.000 1.024 77 L CA -1.040 53.911 54.840 0.185 0.000 0.899 77 L CB 1.809 43.959 42.059 0.151 0.000 1.243 77 L HN 0.942 9.288 8.230 0.192 0.000 0.449 78 R N 4.970 125.578 120.500 0.180 0.000 2.310 78 R HA 0.335 4.765 4.340 0.150 0.000 0.324 78 R C -0.892 175.472 176.300 0.108 0.000 0.955 78 R CA -1.499 54.688 56.100 0.145 0.000 0.830 78 R CB 0.956 31.337 30.300 0.135 0.000 1.154 78 R HN -0.033 8.337 8.270 0.168 0.000 0.458 79 I N 7.032 127.661 120.570 0.098 0.000 2.330 79 I HA 0.208 4.426 4.170 0.081 0.000 0.286 79 I C -1.264 174.883 176.117 0.049 0.000 1.025 79 I CA -0.837 60.511 61.300 0.079 0.000 1.197 79 I CB 1.175 39.227 38.000 0.087 0.000 1.358 79 I HN 0.896 9.165 8.210 0.099 0.000 0.467 80 R N 7.956 128.480 120.500 0.039 0.000 2.346 80 R HA 0.174 4.527 4.340 0.022 0.000 0.311 80 R C -0.995 175.318 176.300 0.022 0.000 0.983 80 R CA -0.514 55.601 56.100 0.025 0.000 0.880 80 R CB 1.571 31.883 30.300 0.020 0.000 1.100 80 R HN 0.502 8.798 8.270 0.043 0.000 0.453 81 S N 5.506 121.217 115.700 0.018 0.000 2.745 81 S HA 0.371 4.850 4.470 0.014 0.000 0.306 81 S C -0.654 173.954 174.600 0.012 0.000 1.137 81 S CA -1.823 56.386 58.200 0.016 0.000 0.900 81 S CB 2.583 65.794 63.200 0.018 0.000 1.176 81 S HN 0.264 8.584 8.310 0.016 0.000 0.520 82 K N 0.176 120.582 120.400 0.010 0.000 2.015 82 K HA -0.208 4.115 4.320 0.006 0.000 0.216 82 K C 1.188 177.793 176.600 0.009 0.000 1.052 82 K CA 2.111 58.402 56.287 0.008 0.000 0.937 82 K CB -0.230 32.273 32.500 0.005 0.000 0.719 82 K HN 0.191 8.447 8.250 0.009 0.000 0.446 83 K N -2.886 117.521 120.400 0.011 0.000 2.067 83 K HA -0.101 4.225 4.320 0.010 0.000 0.203 83 K C -0.559 176.050 176.600 0.014 0.000 1.048 83 K CA 1.025 57.319 56.287 0.013 0.000 0.954 83 K CB 0.738 33.248 32.500 0.017 0.000 0.737 83 K HN 0.016 8.274 8.250 0.013 0.000 0.444 84 N N -3.714 114.996 118.700 0.017 0.000 2.509 84 N HA 0.195 4.939 4.740 0.006 0.000 0.280 84 N C -2.269 173.245 175.510 0.006 0.000 1.306 84 N CA -1.492 51.564 53.050 0.011 0.000 0.782 84 N CB 3.203 41.699 38.487 0.015 0.000 1.493 84 N HN -0.827 7.566 8.380 0.022 0.000 0.498 85 E N -0.069 120.127 120.200 -0.005 0.000 2.165 85 E HA 0.418 4.771 4.350 0.006 0.000 0.266 85 E C -1.941 174.646 176.600 -0.022 0.000 0.889 85 E CA -1.383 55.015 56.400 -0.004 0.000 0.756 85 E CB 2.717 32.416 29.700 -0.001 0.000 1.131 85 E HN 0.578 8.930 8.360 -0.012 0.000 0.411 86 I N 8.256 128.817 120.570 -0.014 0.000 2.405 86 I HA 0.296 4.543 4.170 -0.093 -0.133 0.280 86 I C -2.085 174.039 176.117 0.011 0.000 1.027 86 I CA -1.178 60.096 61.300 -0.043 0.000 1.161 86 I CB 1.761 39.731 38.000 -0.049 0.000 1.300 86 I HN 1.082 9.199 8.210 0.008 0.099 0.463 87 M N 8.901 128.513 119.600 0.020 0.000 2.113 87 M HA 0.506 5.048 4.480 0.103 0.000 0.352 87 M C -2.265 174.098 176.300 0.104 0.000 1.170 87 M CA -2.690 52.660 55.300 0.084 0.000 1.053 87 M CB 0.794 33.450 32.600 0.093 0.000 1.601 87 M HN 0.818 9.102 8.290 -0.010 0.000 0.459 88 V N 8.288 128.290 119.914 0.148 0.000 2.349 88 V HA 0.296 4.645 4.120 0.158 -0.135 0.284 88 V C -2.385 173.814 176.094 0.175 0.000 1.014 88 V CA -1.203 61.199 62.300 0.171 0.000 0.826 88 V CB 1.145 33.074 31.823 0.176 0.000 1.009 88 V HN 0.324 8.614 8.190 0.166 0.000 0.431 89 A N 8.073 130.952 122.820 0.098 0.000 2.253 89 A HA 0.634 4.851 4.320 -0.172 0.000 0.316 89 A C -3.074 174.434 177.584 -0.127 0.000 1.327 89 A CA -3.391 48.550 52.037 -0.160 0.000 0.917 89 A CB 0.699 19.386 19.000 -0.522 0.000 1.162 89 A HN 1.025 9.134 8.150 0.122 0.114 0.535 90 P HA 0.279 4.178 4.420 -0.867 0.000 0.287 90 P C -1.708 175.325 177.300 -0.444 0.000 1.294 90 P CA -0.839 62.034 63.100 -0.377 0.000 0.776 90 P CB 0.172 31.826 31.700 -0.076 0.000 0.889 91 D N 4.267 124.329 120.400 -0.564 0.000 2.326 91 D HA 0.195 4.651 4.640 -0.305 0.000 0.248 91 D C 1.140 177.246 176.300 -0.323 0.000 1.001 91 D CA -2.877 50.908 54.000 -0.358 0.000 0.961 91 D CB 3.275 43.933 40.800 -0.237 0.000 1.183 91 D HN 0.084 7.939 8.370 -0.857 0.000 0.502 92 K N -0.302 119.966 120.400 -0.221 0.000 2.173 92 K HA -0.273 3.941 4.320 -0.176 0.000 0.207 92 K C 0.024 176.550 176.600 -0.124 0.000 1.046 92 K CA 2.561 58.742 56.287 -0.177 0.000 0.929 92 K CB 0.067 32.454 32.500 -0.188 0.000 0.720 92 K HN 0.346 8.468 8.250 -0.213 0.000 0.453 93 D N -5.151 115.210 120.400 -0.064 0.000 2.218 93 D HA 0.090 4.710 4.640 -0.034 0.000 0.307 93 D C -0.730 175.580 176.300 0.016 0.000 1.086 93 D CA 0.329 54.337 54.000 0.013 0.000 0.886 93 D CB 2.378 43.254 40.800 0.127 0.000 1.645 93 D HN -0.081 8.667 8.370 -0.053 -0.409 0.523 94 Y N 0.276 120.478 120.300 -0.163 0.000 2.408 94 Y HA 0.012 4.573 4.550 0.018 0.000 0.324 94 Y C -1.400 174.306 175.900 -0.323 0.000 1.302 94 Y CA 0.859 58.893 58.100 -0.109 0.000 1.384 94 Y CB 1.943 40.370 38.460 -0.056 0.000 1.367 94 Y HN -0.116 8.684 8.280 0.231 -0.381 0.525 95 F N -2.335 117.726 119.950 0.186 0.000 2.553 95 F HA 0.440 5.188 4.527 0.073 -0.177 0.335 95 F C -1.245 174.614 175.800 0.098 0.000 1.148 95 F CA -1.231 56.832 58.000 0.105 0.000 0.963 95 F CB 2.760 41.808 39.000 0.080 0.000 1.217 95 F HN 0.008 8.514 8.300 0.343 0.000 0.441 96 L N 4.142 125.490 121.223 0.208 0.000 2.302 96 L HA 0.143 4.580 4.340 0.162 0.000 0.285 96 L C -1.770 175.185 176.870 0.141 0.000 1.090 96 L CA -0.491 54.435 54.840 0.144 0.000 0.866 96 L CB -0.620 41.472 42.059 0.056 0.000 1.244 96 L HN 0.538 8.838 8.230 0.117 0.000 0.435 97 I N 5.036 125.679 120.570 0.121 0.000 2.406 97 I HA 1.039 5.567 4.170 0.073 -0.314 0.290 97 I C -1.101 175.023 176.117 0.012 0.000 0.999 97 I CA -1.695 59.640 61.300 0.058 0.000 1.124 97 I CB 2.542 40.546 38.000 0.007 0.000 1.289 97 I HN 0.254 8.540 8.210 0.127 0.000 0.441 98 V N 3.121 123.034 119.914 -0.002 0.000 2.638 98 V HA 0.702 4.925 4.120 -0.036 -0.125 0.306 98 V C -1.918 174.140 176.094 -0.060 0.000 1.052 98 V CA -1.952 60.335 62.300 -0.022 0.000 0.885 98 V CB 3.006 34.838 31.823 0.014 0.000 0.999 98 V HN 0.802 9.001 8.190 0.016 0.000 0.424 99 I N 6.733 127.248 120.570 -0.092 0.000 2.307 99 I HA 0.805 5.183 4.170 -0.104 -0.270 0.289 99 I C -0.702 175.383 176.117 -0.052 0.000 1.021 99 I CA -1.219 60.017 61.300 -0.106 0.000 1.224 99 I CB 0.416 38.310 38.000 -0.177 0.000 1.376 99 I HN 0.892 9.051 8.210 -0.085 0.000 0.470 100 Q N 6.517 126.297 119.800 -0.033 0.000 2.333 100 Q HA 0.366 4.697 4.340 -0.014 0.000 0.266 100 Q C -1.169 174.824 176.000 -0.011 0.000 1.053 100 Q CA -1.737 54.057 55.803 -0.016 0.000 0.890 100 Q CB 3.988 32.722 28.738 -0.007 0.000 1.337 100 Q HN 1.042 9.178 8.270 -0.035 0.114 0.474 101 N N 1.576 120.273 118.700 -0.006 0.000 2.408 101 N HA 0.288 5.028 4.740 -0.001 0.000 0.257 101 N C -2.223 173.286 175.510 -0.001 0.000 1.064 101 N CA -1.097 51.952 53.050 -0.002 0.000 0.952 101 N CB 0.108 38.595 38.487 -0.000 0.000 1.093 101 N HN -0.378 7.999 8.380 -0.005 0.000 0.490 102 P HA -0.288 4.312 4.420 0.001 -0.180 0.231 102 P C -0.638 176.662 177.300 -0.000 0.000 1.048 102 P CA 0.845 63.946 63.100 0.001 0.000 0.925 102 P CB -0.651 31.050 31.700 0.003 0.000 0.852 103 T N 5.096 119.648 114.554 -0.002 0.000 2.868 103 T HA -0.176 4.172 4.350 -0.003 0.000 0.292 103 T C -0.695 174.003 174.700 -0.004 0.000 1.028 103 T CA 0.095 62.193 62.100 -0.004 0.000 1.059 103 T CB 1.120 69.984 68.868 -0.006 0.000 0.991 103 T HN -0.576 8.085 8.240 -0.001 -0.422 0.531 104 E N 0.000 120.197 120.200 -0.006 0.000 2.725 104 E HA 0.000 4.346 4.350 -0.007 0.000 0.291 104 E CA 0.000 56.396 56.400 -0.006 0.000 0.976 104 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 104 E HN 0.000 8.356 8.360 -0.006 0.000 0.440