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 1o7c_1_T DATA FIRST_RESID 1 DATA SEQUENCE GVYHREARSG KYKLTYAEAK AVcEFEGGHL ATYKQLEAAR KIGFHVcAAG DATA SEQUENCE WMAKGRVGYP IVKPGPNcGF GKTGIIDYGI RLNRSERWDA YcYNPHAK 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 3.691 3.960 -0.449 0.000 0.244 1 G C 0.000 174.026 174.900 -1.456 0.000 0.946 1 G CA 0.000 44.634 45.100 -0.777 0.000 0.502 2 V N 2.403 121.686 119.914 -1.052 0.000 2.435 2 V HA 0.750 4.600 4.120 -0.750 -0.179 0.290 2 V C -0.533 175.327 176.094 -0.390 0.000 1.030 2 V CA -3.037 58.884 62.300 -0.632 0.000 0.881 2 V CB 1.920 33.743 31.823 -0.000 0.000 0.983 2 V HN -0.430 7.389 8.190 -0.619 0.000 0.445 3 Y N 2.042 122.623 120.300 0.469 0.000 2.479 3 Y HA 0.304 4.833 4.550 -0.034 0.000 0.338 3 Y C -1.524 174.698 175.900 0.538 0.000 1.055 3 Y CA -2.099 56.173 58.100 0.286 0.000 1.023 3 Y CB 2.750 41.257 38.460 0.078 0.000 1.287 3 Y HN 0.493 8.782 8.280 0.016 0.000 0.447 4 H N 3.720 123.113 119.070 0.539 0.000 2.771 4 H HA -0.104 4.856 4.556 0.674 0.000 0.364 4 H C -0.964 174.518 175.328 0.257 0.000 1.133 4 H CA 1.283 57.632 56.048 0.501 0.000 1.423 4 H CB 0.821 30.824 29.762 0.402 0.000 1.425 4 H HN 0.253 8.710 8.280 0.295 0.000 0.606 5 R N 3.256 123.396 120.500 -0.601 0.000 2.651 5 R HA 0.328 4.442 4.340 -0.376 0.000 0.278 5 R C -1.502 174.472 176.300 -0.543 0.000 1.010 5 R CA -1.640 54.189 56.100 -0.452 0.000 0.896 5 R CB 3.895 34.139 30.300 -0.093 0.000 1.211 5 R HN 0.080 7.993 8.270 -0.594 0.000 0.456 6 E N 3.234 123.252 120.200 -0.303 0.000 2.518 6 E HA 0.114 4.423 4.350 -0.068 0.000 0.241 6 E C -2.025 174.548 176.600 -0.046 0.000 0.899 6 E CA -1.681 54.648 56.400 -0.118 0.000 0.888 6 E CB 1.553 31.222 29.700 -0.051 0.000 1.426 6 E HN 0.155 8.373 8.360 -0.237 0.000 0.401 7 A N -1.513 121.304 122.820 -0.004 0.000 2.295 7 A HA 0.353 4.661 4.320 -0.020 0.000 0.318 7 A C 0.318 177.887 177.584 -0.024 0.000 1.134 7 A CA -1.036 50.997 52.037 -0.007 0.000 0.827 7 A CB 1.763 20.777 19.000 0.024 0.000 1.136 7 A HN 0.147 8.305 8.150 0.014 0.000 0.493 8 R N -0.672 119.805 120.500 -0.039 0.000 2.241 8 R HA -0.272 4.042 4.340 -0.044 0.000 0.224 8 R C 0.335 176.619 176.300 -0.027 0.000 1.101 8 R CA 2.407 58.482 56.100 -0.041 0.000 0.995 8 R CB -0.223 30.044 30.300 -0.055 0.000 0.870 8 R HN 0.450 8.692 8.270 -0.046 0.000 0.463 9 S N -3.655 112.035 115.700 -0.017 0.000 2.497 9 S HA 0.024 4.486 4.470 -0.013 0.000 0.221 9 S C 0.150 174.747 174.600 -0.005 0.000 1.037 9 S CA 0.350 58.544 58.200 -0.010 0.000 0.920 9 S CB 2.025 65.221 63.200 -0.006 0.000 0.800 9 S HN -0.210 8.032 8.310 -0.015 0.059 0.505 10 G N 0.529 109.328 108.800 -0.001 0.000 2.347 10 G HA2 -0.105 3.852 3.960 -0.004 0.000 0.321 10 G HA3 -0.105 3.850 3.960 -0.008 0.000 0.321 10 G C -2.574 172.333 174.900 0.011 0.000 1.412 10 G CA -0.712 44.387 45.100 -0.002 0.000 0.990 10 G HN -0.689 7.482 8.290 -0.000 0.119 0.637 11 K N 0.375 120.763 120.400 -0.020 0.000 2.440 11 K HA -0.326 4.020 4.320 0.044 0.000 0.270 11 K C 0.183 176.809 176.600 0.043 0.000 0.980 11 K CA 1.261 57.521 56.287 -0.045 0.000 0.953 11 K CB 0.241 32.598 32.500 -0.239 0.000 0.925 11 K HN 0.053 8.280 8.250 -0.039 0.000 0.497 12 Y N -1.614 118.755 120.300 0.115 0.000 3.091 12 Y HA -0.276 4.352 4.550 0.059 -0.043 0.189 12 Y C -1.304 174.560 175.900 -0.060 0.000 1.520 12 Y CA 0.755 58.871 58.100 0.025 0.000 1.121 12 Y CB -2.825 35.634 38.460 -0.001 0.000 1.411 12 Y HN 0.738 9.236 8.280 0.363 0.000 0.459 13 K N -4.178 116.307 120.400 0.142 0.000 2.618 13 K HA 0.105 4.429 4.320 0.008 0.000 0.205 13 K C -1.011 175.636 176.600 0.078 0.000 1.445 13 K CA -0.025 56.298 56.287 0.060 0.000 1.034 13 K CB 3.019 35.546 32.500 0.045 0.000 1.209 13 K HN -0.429 7.947 8.250 0.210 0.000 0.627 14 L N 1.188 122.510 121.223 0.165 0.000 2.295 14 L HA 0.368 4.932 4.340 0.094 -0.167 0.285 14 L C -0.715 176.340 176.870 0.308 0.000 1.035 14 L CA -1.053 53.899 54.840 0.187 0.000 0.806 14 L CB 2.722 44.910 42.059 0.216 0.000 1.214 14 L HN -0.276 8.088 8.230 0.225 0.000 0.426 15 T N 1.698 116.318 114.554 0.109 0.000 2.895 15 T HA 0.428 5.089 4.350 0.355 -0.098 0.283 15 T C 1.004 175.376 174.700 -0.546 0.000 1.014 15 T CA -2.260 59.840 62.100 -0.001 0.000 1.037 15 T CB 2.839 71.701 68.868 -0.010 0.000 1.006 15 T HN 0.038 8.494 8.240 0.028 -0.199 0.468 16 Y N 7.190 126.505 120.300 -1.642 0.000 2.172 16 Y HA -0.640 2.796 4.550 -1.858 0.000 0.280 16 Y C 0.420 175.947 175.900 -0.621 0.000 1.209 16 Y CA 4.831 61.937 58.100 -1.656 0.000 1.171 16 Y CB -0.112 37.339 38.460 -1.682 0.000 0.965 16 Y HN 0.338 7.650 8.280 -1.614 0.000 0.520 17 A N -3.490 119.065 122.820 -0.442 0.000 1.897 17 A HA -0.293 3.793 4.320 -0.391 0.000 0.215 17 A C 2.101 179.538 177.584 -0.245 0.000 1.181 17 A CA 2.789 54.644 52.037 -0.303 0.000 0.620 17 A CB -0.806 18.122 19.000 -0.121 0.000 0.821 17 A HN -0.315 7.620 8.150 -0.325 0.021 0.443 18 E N -1.078 119.008 120.200 -0.190 0.000 2.046 18 E HA -0.333 3.963 4.350 -0.090 0.000 0.190 18 E C 2.329 178.859 176.600 -0.116 0.000 0.982 18 E CA 2.585 58.916 56.400 -0.115 0.000 0.800 18 E CB 0.027 29.688 29.700 -0.066 0.000 0.756 18 E HN -0.560 7.591 8.360 -0.195 0.092 0.449 19 A N -0.597 122.142 122.820 -0.135 0.000 1.903 19 A HA -0.421 3.908 4.320 0.015 0.000 0.219 19 A C 1.574 179.114 177.584 -0.073 0.000 1.191 19 A CA 3.660 55.667 52.037 -0.050 0.000 0.638 19 A CB -0.709 18.311 19.000 0.033 0.000 0.823 19 A HN 0.672 8.585 8.150 -0.190 0.123 0.451 20 K N -1.378 118.896 120.400 -0.210 0.000 1.984 20 K HA -0.392 3.877 4.320 -0.085 0.000 0.209 20 K C 1.813 178.388 176.600 -0.042 0.000 1.046 20 K CA 3.222 59.407 56.287 -0.170 0.000 0.934 20 K CB 0.028 32.301 32.500 -0.378 0.000 0.717 20 K HN -0.608 7.422 8.250 -0.361 0.004 0.438 21 A N -0.986 121.810 122.820 -0.041 0.000 1.971 21 A HA -0.345 4.055 4.320 0.132 0.000 0.222 21 A C 2.425 180.129 177.584 0.200 0.000 1.182 21 A CA 3.022 55.120 52.037 0.101 0.000 0.649 21 A CB -0.676 18.371 19.000 0.079 0.000 0.818 21 A HN -0.444 7.635 8.150 -0.118 0.000 0.458 22 V N -2.501 117.432 119.914 0.031 0.000 2.323 22 V HA -0.411 3.605 4.120 -0.174 0.000 0.244 22 V C 1.494 177.650 176.094 0.104 0.000 1.041 22 V CA 4.543 66.829 62.300 -0.024 0.000 1.025 22 V CB -0.164 31.612 31.823 -0.078 0.000 0.656 22 V HN -0.486 7.675 8.190 -0.019 0.018 0.451 23 c N -0.580 118.078 118.600 0.097 0.000 2.436 23 c HA -0.232 4.411 4.570 0.123 0.000 0.277 23 c C 2.543 176.713 174.090 0.133 0.000 1.241 23 c CA 3.321 59.722 56.329 0.120 0.000 1.721 23 c CB -1.358 41.229 42.510 0.127 0.000 2.043 23 c HN -0.583 7.620 8.230 0.064 0.066 0.472 24 E N -1.095 119.187 120.200 0.137 0.000 2.338 24 E HA -0.239 4.436 4.350 0.140 -0.240 0.197 24 E C 2.121 178.807 176.600 0.143 0.000 1.007 24 E CA 1.822 58.303 56.400 0.135 0.000 0.849 24 E CB -0.284 29.477 29.700 0.101 0.000 0.774 24 E HN 0.281 8.599 8.360 0.114 0.111 0.506 25 F N -0.885 119.075 119.950 0.016 0.000 2.065 25 F HA -0.347 4.185 4.527 0.009 0.000 0.298 25 F C 1.359 177.170 175.800 0.018 0.000 1.112 25 F CA 3.202 61.209 58.000 0.011 0.000 1.212 25 F CB 0.469 39.470 39.000 0.003 0.000 0.975 25 F HN -0.620 7.700 8.300 0.331 0.178 0.476 26 E N -1.856 118.465 120.200 0.201 0.000 2.462 26 E HA 0.088 4.483 4.350 0.076 0.000 0.255 26 E C -0.185 176.460 176.600 0.076 0.000 1.311 26 E CA -1.392 55.075 56.400 0.111 0.000 1.629 26 E CB -1.512 28.256 29.700 0.114 0.000 1.510 26 E HN -0.636 7.868 8.360 0.240 0.000 0.438 27 G N -0.406 108.435 108.800 0.067 0.000 2.321 27 G HA2 -0.432 3.586 3.960 0.096 0.000 0.287 27 G HA3 -0.432 3.593 3.960 0.108 0.000 0.287 27 G C -0.706 174.243 174.900 0.081 0.000 1.018 27 G CA 0.566 45.723 45.100 0.096 0.000 0.855 27 G HN -0.333 7.908 8.290 0.044 0.076 0.507 28 G N -2.766 106.050 108.800 0.026 0.000 2.613 28 G HA2 0.514 4.632 3.960 -0.077 0.000 0.303 28 G HA3 0.514 4.146 3.960 -0.546 0.000 0.303 28 G C -1.986 172.843 174.900 -0.118 0.000 1.312 28 G CA -1.332 43.641 45.100 -0.212 0.000 1.036 28 G HN -0.681 7.636 8.290 0.079 0.021 0.513 29 H N -2.424 116.757 119.070 0.185 0.000 2.954 29 H HA 0.367 4.981 4.556 0.096 0.000 0.361 29 H C -1.265 174.162 175.328 0.165 0.000 1.122 29 H CA -1.622 54.506 56.048 0.132 0.000 1.217 29 H CB 2.859 32.667 29.762 0.076 0.000 1.776 29 H HN -0.196 7.959 8.280 -0.347 -0.084 0.533 30 L N 2.348 123.704 121.223 0.222 0.000 2.573 30 L HA -0.273 4.369 4.340 0.238 -0.159 0.290 30 L C 0.189 177.187 176.870 0.214 0.000 1.247 30 L CA 0.971 55.942 54.840 0.218 0.000 0.876 30 L CB 0.753 42.928 42.059 0.193 0.000 1.123 30 L HN 0.375 8.719 8.230 0.190 0.000 0.505 31 A N 3.771 126.745 122.820 0.257 0.000 2.354 31 A HA 0.377 4.935 4.320 0.129 -0.160 0.269 31 A C -0.612 177.023 177.584 0.085 0.000 1.109 31 A CA -0.931 51.208 52.037 0.170 0.000 0.800 31 A CB 1.922 21.018 19.000 0.161 0.000 1.045 31 A HN 0.594 8.834 8.150 0.324 0.104 0.489 32 T N 2.407 116.952 114.554 -0.016 0.000 2.888 32 T HA 0.168 4.558 4.350 0.066 0.000 0.283 32 T C 0.898 175.574 174.700 -0.041 0.000 1.013 32 T CA -2.198 59.903 62.100 0.001 0.000 0.938 32 T CB 1.571 70.428 68.868 -0.019 0.000 1.298 32 T HN -0.266 8.169 8.240 -0.071 -0.237 0.580 33 Y N 2.242 122.470 120.300 -0.121 0.000 2.109 33 Y HA -0.319 4.110 4.550 -0.202 0.000 0.281 33 Y C 1.525 177.331 175.900 -0.158 0.000 1.113 33 Y CA 3.698 61.703 58.100 -0.157 0.000 1.098 33 Y CB 0.060 38.442 38.460 -0.130 0.000 0.996 33 Y HN 0.233 8.595 8.280 0.137 0.000 0.485 34 K N -3.073 117.193 120.400 -0.223 0.000 2.127 34 K HA -0.376 3.643 4.320 -0.502 0.000 0.208 34 K C 2.833 179.281 176.600 -0.253 0.000 1.047 34 K CA 3.612 59.722 56.287 -0.295 0.000 0.927 34 K CB -0.795 31.650 32.500 -0.092 0.000 0.716 34 K HN 0.054 8.358 8.250 0.089 0.000 0.450 35 Q N -1.812 117.880 119.800 -0.180 0.000 1.990 35 Q HA -0.275 4.036 4.340 -0.049 0.000 0.200 35 Q C 2.199 178.086 176.000 -0.189 0.000 0.980 35 Q CA 3.025 58.764 55.803 -0.107 0.000 0.832 35 Q CB 0.042 28.738 28.738 -0.070 0.000 0.897 35 Q HN -0.564 7.602 8.270 -0.149 0.015 0.427 36 L N -1.057 119.960 121.223 -0.343 0.000 2.261 36 L HA -0.329 3.572 4.340 -0.730 0.000 0.216 36 L C 1.934 178.499 176.870 -0.508 0.000 1.114 36 L CA 2.312 56.781 54.840 -0.619 0.000 0.777 36 L CB -0.764 40.782 42.059 -0.855 0.000 0.910 36 L HN 0.006 7.940 8.230 -0.301 0.116 0.440 37 E N 0.703 120.631 120.200 -0.454 0.000 2.008 37 E HA -0.475 3.632 4.350 -0.405 0.000 0.191 37 E C 1.981 178.443 176.600 -0.231 0.000 0.986 37 E CA 3.543 59.695 56.400 -0.413 0.000 0.807 37 E CB 0.131 29.488 29.700 -0.570 0.000 0.766 37 E HN 0.424 8.419 8.360 -0.462 0.088 0.450 38 A N -1.832 120.880 122.820 -0.179 0.000 2.076 38 A HA -0.185 4.086 4.320 -0.082 0.000 0.220 38 A C 2.051 179.613 177.584 -0.037 0.000 1.160 38 A CA 2.611 54.596 52.037 -0.088 0.000 0.653 38 A CB -0.734 18.233 19.000 -0.055 0.000 0.801 38 A HN -0.115 7.910 8.150 -0.209 0.000 0.455 39 A N -2.843 119.954 122.820 -0.039 0.000 2.044 39 A HA -0.035 4.346 4.320 0.102 0.000 0.213 39 A C 1.376 179.065 177.584 0.175 0.000 1.169 39 A CA 1.723 53.821 52.037 0.102 0.000 0.724 39 A CB -0.165 18.962 19.000 0.213 0.000 0.840 39 A HN -0.414 7.513 8.150 -0.121 0.150 0.463 40 R N -0.046 120.469 120.500 0.025 0.000 2.092 40 R HA -0.186 4.440 4.340 0.227 -0.149 0.231 40 R C 2.395 178.720 176.300 0.041 0.000 1.119 40 R CA 2.561 58.693 56.100 0.053 0.000 0.970 40 R CB -0.131 30.101 30.300 -0.113 0.000 0.864 40 R HN 0.037 8.019 8.270 -0.115 0.219 0.440 41 K N -1.094 119.303 120.400 -0.005 0.000 2.439 41 K HA -0.156 4.162 4.320 -0.004 0.000 0.197 41 K C 1.089 177.703 176.600 0.023 0.000 1.041 41 K CA 2.424 58.709 56.287 -0.003 0.000 0.970 41 K CB -0.182 32.301 32.500 -0.028 0.000 0.773 41 K HN 0.171 8.384 8.250 -0.037 0.014 0.479 42 I N -9.077 111.521 120.570 0.047 0.000 3.645 42 I HA 0.196 4.385 4.170 0.032 0.000 0.300 42 I C 0.204 176.356 176.117 0.059 0.000 1.260 42 I CA 0.110 61.439 61.300 0.047 0.000 1.365 42 I CB 0.848 38.877 38.000 0.048 0.000 1.077 42 I HN -0.641 7.414 8.210 0.062 0.192 0.439 43 G N -1.442 107.413 108.800 0.092 0.000 2.507 43 G HA2 -0.232 3.763 3.960 0.059 0.000 0.205 43 G HA3 -0.232 3.789 3.960 0.103 0.000 0.205 43 G C -1.411 173.577 174.900 0.146 0.000 0.996 43 G CA -0.351 44.807 45.100 0.097 0.000 0.776 43 G HN -0.849 7.341 8.290 0.112 0.168 0.532 44 F N 3.567 123.546 119.950 0.048 0.000 2.541 44 F HA -0.043 4.546 4.527 0.103 0.000 0.347 44 F C -1.364 174.500 175.800 0.107 0.000 1.242 44 F CA -0.677 57.364 58.000 0.068 0.000 1.123 44 F CB -0.531 38.468 39.000 -0.001 0.000 1.354 44 F HN -0.278 8.016 8.300 0.270 0.168 0.621 45 H N 8.812 128.055 119.070 0.290 0.000 2.547 45 H HA 0.211 4.908 4.556 0.235 0.000 0.342 45 H C -1.427 174.015 175.328 0.190 0.000 1.048 45 H CA -1.346 54.832 56.048 0.217 0.000 1.204 45 H CB 2.954 32.782 29.762 0.111 0.000 1.493 45 H HN -0.317 8.147 8.280 0.307 0.000 0.511 46 V N 5.723 125.981 119.914 0.573 0.000 2.637 46 V HA 0.088 4.307 4.120 0.166 0.000 0.274 46 V C -1.106 175.155 176.094 0.278 0.000 1.004 46 V CA -1.065 61.406 62.300 0.285 0.000 0.894 46 V CB 1.071 32.911 31.823 0.029 0.000 1.046 46 V HN -0.118 8.341 8.190 0.449 0.000 0.467 47 c N 9.091 127.858 118.600 0.278 0.000 2.734 47 c HA -0.147 4.581 4.570 0.264 0.000 0.398 47 c C -0.611 173.587 174.090 0.180 0.000 1.090 47 c CA 0.571 57.041 56.329 0.235 0.000 1.251 47 c CB -3.466 39.165 42.510 0.202 0.000 1.789 47 c HN 0.539 8.915 8.230 0.245 0.000 0.556 48 A N 6.008 128.971 122.820 0.239 0.000 2.596 48 A HA 0.089 4.715 4.320 0.511 0.000 0.305 48 A C -1.740 176.069 177.584 0.375 0.000 1.032 48 A CA -0.323 51.934 52.037 0.366 0.000 0.776 48 A CB 1.787 20.923 19.000 0.227 0.000 1.253 48 A HN -0.154 8.128 8.150 0.260 0.025 0.402 49 A N 3.197 126.247 122.820 0.382 0.000 2.540 49 A HA 0.092 4.866 4.320 0.292 -0.278 0.264 49 A C -0.083 177.539 177.584 0.063 0.000 1.080 49 A CA 0.164 52.261 52.037 0.099 0.000 0.776 49 A CB -0.068 18.483 19.000 -0.747 0.000 1.011 49 A HN 0.420 8.832 8.150 0.437 0.000 0.514 50 G N 3.364 112.196 108.800 0.054 0.000 2.384 50 G HA2 0.403 4.084 3.960 -0.465 0.000 0.316 50 G HA3 0.403 4.343 3.960 -0.034 0.000 0.316 50 G C -1.685 173.332 174.900 0.196 0.000 1.160 50 G CA -1.824 43.257 45.100 -0.032 0.000 0.936 50 G HN 0.129 8.509 8.290 0.150 0.000 0.455 51 W N 6.677 128.122 121.300 0.242 0.000 2.253 51 W HA -0.328 4.483 4.660 0.252 0.000 0.348 51 W C -0.723 175.993 176.519 0.330 0.000 1.267 51 W CA 2.297 59.818 57.345 0.292 0.000 1.298 51 W CB 0.847 30.504 29.460 0.329 0.000 1.181 51 W HN -0.371 8.018 8.180 0.348 0.000 0.585 52 M N -4.406 115.561 119.600 0.612 0.000 3.147 52 M HA 0.384 5.184 4.480 0.409 -0.075 0.276 52 M C -1.630 174.883 176.300 0.355 0.000 1.211 52 M CA -0.843 54.703 55.300 0.409 0.000 0.820 52 M CB 3.371 36.127 32.600 0.259 0.000 1.621 52 M HN 0.140 8.876 8.290 0.742 0.000 0.507 53 A N -1.709 121.252 122.820 0.234 0.000 6.343 53 A HA -0.374 4.020 4.320 0.123 0.000 0.266 53 A C -0.485 177.233 177.584 0.224 0.000 2.062 53 A CA 1.571 53.708 52.037 0.167 0.000 0.719 53 A CB -0.501 18.555 19.000 0.092 0.000 1.093 53 A HN 0.325 8.592 8.150 0.194 0.000 0.380 54 K N -0.008 120.457 120.400 0.108 0.000 2.519 54 K HA -0.303 4.133 4.320 0.193 0.000 0.196 54 K C 0.372 176.809 176.600 -0.271 0.000 1.041 54 K CA 1.845 58.168 56.287 0.059 0.000 0.954 54 K CB 0.187 32.691 32.500 0.008 0.000 0.774 54 K HN 0.153 8.442 8.250 0.066 0.000 0.480 55 G N -3.650 105.002 108.800 -0.247 0.000 4.254 55 G HA2 -0.120 3.445 3.960 -0.657 0.000 0.221 55 G HA3 -0.120 3.119 3.960 -1.201 0.000 0.221 55 G C -2.166 172.822 174.900 0.146 0.000 0.838 55 G CA -0.257 44.534 45.100 -0.515 0.000 1.093 55 G HN -0.636 7.581 8.290 0.014 0.082 0.761 56 R N -0.300 120.293 120.500 0.155 0.000 2.312 56 R HA 0.352 4.712 4.340 0.033 0.000 0.311 56 R C -2.356 173.975 176.300 0.053 0.000 1.004 56 R CA -1.007 55.136 56.100 0.072 0.000 0.902 56 R CB 1.646 31.941 30.300 -0.009 0.000 1.073 56 R HN -0.268 8.084 8.270 0.136 0.000 0.457 57 V N 4.565 124.343 119.914 -0.227 0.000 2.444 57 V HA 0.445 4.577 4.120 -0.213 -0.140 0.294 57 V C -1.743 174.023 176.094 -0.547 0.000 1.022 57 V CA -2.383 59.642 62.300 -0.458 0.000 0.850 57 V CB 2.674 33.814 31.823 -1.138 0.000 0.992 57 V HN 0.123 8.160 8.190 -0.255 0.000 0.426 58 G N 7.016 115.549 108.800 -0.446 0.000 3.075 58 G HA2 0.647 4.330 3.960 -0.462 0.000 0.253 58 G HA3 0.647 3.961 3.960 -1.188 -0.067 0.253 58 G C -2.763 171.755 174.900 -0.636 0.000 1.353 58 G CA -1.717 42.944 45.100 -0.730 0.000 1.051 58 G HN -0.401 7.765 8.290 -0.207 0.000 0.553 59 Y N -4.504 115.790 120.300 -0.011 0.000 2.662 59 Y HA 0.493 5.085 4.550 0.070 0.000 0.358 59 Y C -1.855 174.064 175.900 0.032 0.000 1.041 59 Y CA -4.146 53.970 58.100 0.027 0.000 1.184 59 Y CB -0.021 38.439 38.460 -0.000 0.000 1.114 59 Y HN -0.257 7.560 8.280 -0.554 0.131 0.650 60 P HA 0.005 4.402 4.420 -0.038 0.000 0.262 60 P C -1.882 175.381 177.300 -0.063 0.000 1.199 60 P CA 0.559 63.658 63.100 -0.001 0.000 0.763 60 P CB -0.277 31.365 31.700 -0.096 0.000 0.790 61 I N 4.359 124.824 120.570 -0.175 0.000 2.497 61 I HA 0.113 3.679 4.170 -1.006 0.000 0.284 61 I C -0.994 174.893 176.117 -0.384 0.000 1.060 61 I CA -1.986 59.034 61.300 -0.468 0.000 1.071 61 I CB 1.635 39.521 38.000 -0.189 0.000 1.216 61 I HN -0.324 7.706 8.210 -0.109 0.115 0.442 62 V N 5.266 124.877 119.914 -0.505 0.000 3.406 62 V HA -0.094 3.973 4.120 -0.088 0.000 0.263 62 V C 0.008 176.116 176.094 0.025 0.000 1.172 62 V CA 1.476 63.706 62.300 -0.118 0.000 1.140 62 V CB 0.270 32.100 31.823 0.012 0.000 0.784 62 V HN -0.135 7.453 8.190 -1.004 0.000 0.467 63 K N 0.328 120.797 120.400 0.116 0.000 2.575 63 K HA 0.375 4.776 4.320 0.134 0.000 0.236 63 K C -2.418 174.311 176.600 0.214 0.000 0.976 63 K CA -3.167 53.262 56.287 0.236 0.000 0.985 63 K CB 1.214 33.903 32.500 0.315 0.000 1.198 63 K HN -0.497 7.613 8.250 -0.160 0.044 0.464 64 P HA -0.098 4.458 4.420 0.087 -0.084 0.253 64 P C -0.423 176.928 177.300 0.086 0.000 1.170 64 P CA 0.166 63.316 63.100 0.084 0.000 0.806 64 P CB 0.246 31.975 31.700 0.047 0.000 0.775 65 G N 4.077 112.945 108.800 0.113 0.000 2.572 65 G HA2 0.113 4.137 3.960 0.108 0.000 0.261 65 G HA3 0.113 4.114 3.960 0.068 0.000 0.261 65 G C -1.114 173.802 174.900 0.026 0.000 1.197 65 G CA -2.073 43.077 45.100 0.083 0.000 0.870 65 G HN -0.467 7.907 8.290 0.142 0.000 0.548 66 P HA 0.044 4.375 4.420 -0.148 0.000 0.220 66 P C -0.264 176.980 177.300 -0.094 0.000 1.154 66 P CA 1.584 64.632 63.100 -0.086 0.000 0.830 66 P CB 0.894 32.559 31.700 -0.059 0.000 0.803 67 N N -2.841 115.877 118.700 0.030 0.000 2.317 67 N HA 0.005 4.861 4.740 0.194 0.000 0.199 67 N C 0.802 176.426 175.510 0.189 0.000 1.145 67 N CA 0.270 53.398 53.050 0.131 0.000 0.882 67 N CB 0.083 38.626 38.487 0.093 0.000 1.113 67 N HN 0.129 8.530 8.380 0.036 0.000 0.486 68 c N 0.860 119.543 118.600 0.138 0.000 3.688 68 c HA -0.143 4.503 4.570 0.126 0.000 0.294 68 c C 1.494 175.682 174.090 0.163 0.000 1.278 68 c CA 2.254 58.666 56.329 0.139 0.000 1.778 68 c CB -0.366 42.220 42.510 0.127 0.000 2.148 68 c HN -0.172 8.120 8.230 0.103 0.000 0.473 69 G N -1.996 106.905 108.800 0.169 0.000 2.985 69 G HA2 -0.112 3.939 3.960 0.152 0.000 0.209 69 G HA3 -0.112 3.927 3.960 0.131 0.000 0.209 69 G C -0.795 174.261 174.900 0.260 0.000 1.165 69 G CA -0.225 44.977 45.100 0.169 0.000 0.776 69 G HN 0.254 8.641 8.290 0.161 0.000 0.541 70 F N -3.230 116.741 119.950 0.035 0.000 2.890 70 F HA -0.364 4.350 4.527 0.026 -0.172 0.346 70 F C -0.575 175.243 175.800 0.031 0.000 0.660 70 F CA 0.059 58.076 58.000 0.028 0.000 1.091 70 F CB -0.448 38.564 39.000 0.020 0.000 1.535 70 F HN -0.217 8.162 8.300 0.254 0.073 0.314 71 G N -3.917 104.955 108.800 0.119 0.000 2.337 71 G HA2 -0.252 3.726 3.960 0.029 0.000 0.134 71 G HA3 -0.252 3.735 3.960 0.045 0.000 0.134 71 G C -1.017 173.936 174.900 0.088 0.000 1.052 71 G CA -0.147 44.992 45.100 0.065 0.000 0.737 71 G HN -0.035 8.235 8.290 0.145 0.107 0.485 72 K N -0.780 119.680 120.400 0.100 0.000 2.098 72 K HA 0.161 4.531 4.320 0.083 0.000 0.257 72 K C -0.888 175.738 176.600 0.043 0.000 0.999 72 K CA -0.647 55.689 56.287 0.082 0.000 0.924 72 K CB 1.588 34.150 32.500 0.102 0.000 1.028 72 K HN -0.200 8.117 8.250 0.113 0.000 0.466 73 T N -1.662 112.907 114.554 0.026 0.000 2.824 73 T HA 0.309 4.659 4.350 0.000 0.000 0.282 73 T C 0.122 174.817 174.700 -0.008 0.000 0.993 73 T CA -1.407 60.696 62.100 0.005 0.000 0.967 73 T CB 1.695 70.566 68.868 0.006 0.000 0.960 73 T HN -0.066 8.192 8.240 0.031 0.000 0.441 74 G N 5.524 114.307 108.800 -0.028 0.000 2.697 74 G HA2 -0.322 3.628 3.960 -0.017 0.000 0.240 74 G HA3 -0.322 3.601 3.960 -0.062 0.000 0.240 74 G C -0.775 174.109 174.900 -0.026 0.000 1.346 74 G CA -0.466 44.612 45.100 -0.036 0.000 0.887 74 G HN -0.341 7.927 8.290 -0.036 0.000 0.569 75 I N 1.511 122.084 120.570 0.006 0.000 2.471 75 I HA -0.166 3.997 4.170 -0.011 0.000 0.286 75 I C -0.269 175.843 176.117 -0.007 0.000 1.079 75 I CA 0.359 61.679 61.300 0.033 0.000 1.398 75 I CB -0.067 38.012 38.000 0.132 0.000 1.403 75 I HN 0.187 8.405 8.210 0.012 0.000 0.530 76 I N 8.058 128.595 120.570 -0.055 0.000 2.257 76 I HA 0.100 4.130 4.170 -0.233 0.000 0.290 76 I C -1.447 174.409 176.117 -0.436 0.000 1.137 76 I CA -2.754 58.456 61.300 -0.151 0.000 1.255 76 I CB -2.466 35.649 38.000 0.191 0.000 1.485 76 I HN -0.168 7.914 8.210 0.005 0.130 0.534 77 D N 5.739 125.834 120.400 -0.508 0.000 2.278 77 D HA 0.263 4.591 4.640 -0.520 0.000 0.245 77 D C -0.654 175.312 176.300 -0.557 0.000 1.052 77 D CA -0.492 53.206 54.000 -0.503 0.000 0.834 77 D CB 2.467 43.026 40.800 -0.402 0.000 1.194 77 D HN -0.359 7.740 8.370 -0.450 0.000 0.481 78 Y N 3.051 123.169 120.300 -0.304 0.000 2.445 78 Y HA 0.250 4.691 4.550 -0.182 0.000 0.247 78 Y C 0.285 176.078 175.900 -0.178 0.000 1.129 78 Y CA -0.695 57.284 58.100 -0.201 0.000 1.251 78 Y CB 0.683 39.056 38.460 -0.144 0.000 1.176 78 Y HN 0.365 8.642 8.280 -0.005 0.000 0.522 79 G N -0.373 108.386 108.800 -0.068 0.000 2.603 79 G HA2 -0.314 3.613 3.960 -0.056 0.000 0.686 79 G HA3 -0.314 3.587 3.960 -0.098 0.000 0.686 79 G C -1.266 173.606 174.900 -0.047 0.000 1.286 79 G CA -0.826 44.231 45.100 -0.071 0.000 0.871 79 G HN -0.741 7.659 8.290 -0.122 -0.183 0.568 80 I N -0.583 119.971 120.570 -0.027 0.000 3.045 80 I HA -0.242 4.065 4.170 0.029 -0.119 0.288 80 I C 0.846 176.970 176.117 0.012 0.000 1.238 80 I CA 1.536 62.841 61.300 0.007 0.000 1.396 80 I CB 0.051 38.054 38.000 0.004 0.000 1.355 80 I HN 0.268 8.459 8.210 -0.032 0.000 0.601 81 R N 5.233 125.762 120.500 0.048 0.000 2.565 81 R HA 0.067 4.418 4.340 0.019 0.000 0.347 81 R C -0.939 175.400 176.300 0.064 0.000 1.010 81 R CA -0.567 55.560 56.100 0.046 0.000 1.126 81 R CB 0.434 30.765 30.300 0.053 0.000 1.331 81 R HN 0.472 8.800 8.270 0.096 0.000 0.552 82 L N -1.902 119.359 121.223 0.064 0.000 3.634 82 L HA -0.304 4.059 4.340 0.039 0.000 0.423 82 L C -1.529 175.389 176.870 0.081 0.000 1.253 82 L CA 1.202 56.074 54.840 0.053 0.000 0.885 82 L CB -1.758 40.321 42.059 0.032 0.000 1.789 82 L HN -0.273 7.932 8.230 0.060 0.061 0.904 83 N N -1.247 117.535 118.700 0.138 0.000 3.111 83 N HA 0.011 4.822 4.740 0.118 0.000 0.200 83 N C -0.434 175.249 175.510 0.288 0.000 1.464 83 N CA 0.331 53.480 53.050 0.165 0.000 0.758 83 N CB 0.718 39.293 38.487 0.146 0.000 1.548 83 N HN -0.240 8.244 8.380 0.173 0.000 0.595 84 R N 0.575 121.211 120.500 0.227 0.000 2.328 84 R HA -0.203 4.445 4.340 0.514 0.000 0.207 84 R C 0.275 176.705 176.300 0.217 0.000 1.056 84 R CA 1.639 57.867 56.100 0.214 0.000 1.016 84 R CB -0.157 30.124 30.300 -0.031 0.000 0.872 84 R HN 0.417 8.766 8.270 0.131 0.000 0.471 85 S N -3.562 112.248 115.700 0.182 0.000 2.727 85 S HA -0.131 4.390 4.470 0.086 0.000 0.226 85 S C -0.193 174.491 174.600 0.140 0.000 0.963 85 S CA 0.624 58.898 58.200 0.122 0.000 0.950 85 S CB -0.550 62.695 63.200 0.075 0.000 0.779 85 S HN -0.159 8.162 8.310 0.170 0.090 0.532 86 E N 1.964 122.338 120.200 0.290 0.000 2.405 86 E HA -0.044 4.300 4.350 -0.010 0.000 0.253 86 E C -1.244 175.323 176.600 -0.054 0.000 1.257 86 E CA -0.067 56.419 56.400 0.144 0.000 0.960 86 E CB 1.148 31.133 29.700 0.474 0.000 1.077 86 E HN -0.745 7.764 8.360 0.467 0.131 0.512 87 R N -2.608 117.473 120.500 -0.698 0.000 2.473 87 R HA 0.121 4.552 4.340 -0.103 -0.153 0.303 87 R C -1.364 174.367 176.300 -0.949 0.000 1.002 87 R CA -1.239 54.534 56.100 -0.545 0.000 0.884 87 R CB 1.237 31.324 30.300 -0.356 0.000 1.173 87 R HN 0.262 7.812 8.270 -1.200 0.000 0.464 88 W N 3.103 124.590 121.300 0.312 0.000 3.440 88 W HA 0.341 5.332 4.660 0.552 0.000 0.407 88 W C -1.761 174.983 176.519 0.375 0.000 1.078 88 W CA -0.840 56.703 57.345 0.328 0.000 1.240 88 W CB 1.475 30.941 29.460 0.010 0.000 1.485 88 W HN 0.659 8.931 8.180 0.333 0.107 0.633 89 D N -1.774 118.983 120.400 0.596 0.000 2.539 89 D HA 0.197 5.022 4.640 0.309 0.000 0.276 89 D C -1.254 175.248 176.300 0.337 0.000 1.206 89 D CA -1.357 52.862 54.000 0.365 0.000 1.081 89 D CB 1.385 42.398 40.800 0.354 0.000 1.142 89 D HN 0.502 9.248 8.370 0.626 0.000 0.595 90 A N -3.237 119.668 122.820 0.143 0.000 2.414 90 A HA 0.386 4.915 4.320 0.348 0.000 0.286 90 A C -1.974 175.675 177.584 0.109 0.000 1.073 90 A CA -0.455 51.695 52.037 0.189 0.000 0.727 90 A CB 2.525 21.630 19.000 0.174 0.000 1.215 90 A HN 0.362 8.519 8.150 0.011 0.000 0.430 91 Y N 2.706 123.196 120.300 0.316 0.000 2.404 91 Y HA 0.093 4.863 4.550 0.367 0.000 0.344 91 Y C -0.406 175.644 175.900 0.250 0.000 0.995 91 Y CA 0.119 58.393 58.100 0.290 0.000 1.201 91 Y CB -0.358 38.215 38.460 0.189 0.000 1.151 91 Y HN -0.274 8.229 8.280 0.373 0.000 0.517 92 c N 5.419 124.277 118.600 0.430 0.000 2.382 92 c HA 0.428 5.173 4.570 0.291 0.000 0.363 92 c C -1.385 172.885 174.090 0.301 0.000 1.213 92 c CA -0.075 56.461 56.329 0.345 0.000 2.363 92 c CB 1.992 44.715 42.510 0.354 0.000 2.397 92 c HN 0.666 9.189 8.230 0.488 0.000 0.573 93 Y N 3.402 123.746 120.300 0.073 0.000 2.325 93 Y HA 0.659 5.337 4.550 -0.223 -0.262 0.336 93 Y C -2.795 173.015 175.900 -0.150 0.000 1.130 93 Y CA -0.982 57.081 58.100 -0.061 0.000 1.264 93 Y CB 2.341 40.802 38.460 0.002 0.000 1.128 93 Y HN 0.109 8.540 8.280 0.251 0.000 0.469 94 N N 7.495 126.186 118.700 -0.013 0.000 2.258 94 N HA 0.587 5.125 4.740 -0.337 0.000 0.299 94 N C -2.005 173.497 175.510 -0.013 0.000 1.047 94 N CA -2.936 50.080 53.050 -0.058 0.000 0.814 94 N CB 1.061 39.570 38.487 0.037 0.000 1.413 94 N HN -0.301 8.050 8.380 -0.048 0.000 0.478 95 P HA -0.180 4.174 4.420 -0.111 0.000 0.217 95 P C -0.664 176.428 177.300 -0.347 0.000 1.148 95 P CA 2.557 65.551 63.100 -0.177 0.000 0.828 95 P CB 0.081 31.640 31.700 -0.236 0.000 0.783 96 H N -6.576 112.554 119.070 0.100 0.000 3.436 96 H HA 0.071 4.671 4.556 0.074 0.000 0.244 96 H C -0.887 174.473 175.328 0.054 0.000 1.009 96 H CA -0.554 55.538 56.048 0.073 0.000 1.129 96 H CB 1.682 31.475 29.762 0.053 0.000 1.473 96 H HN -0.255 8.008 8.280 0.013 0.025 0.510 97 A N -1.001 121.913 122.820 0.157 0.000 2.364 97 A HA -0.387 3.971 4.320 0.064 0.000 0.288 97 A C -0.789 176.789 177.584 -0.011 0.000 1.433 97 A CA 0.931 53.003 52.037 0.058 0.000 0.757 97 A CB -1.741 17.267 19.000 0.013 0.000 1.098 97 A HN 0.053 8.290 8.150 0.143 0.000 0.380 98 K N 0.000 120.425 120.400 0.041 0.000 2.780 98 K HA 0.000 4.303 4.320 -0.028 0.000 0.191 98 K CA 0.000 56.292 56.287 0.008 0.000 0.838 98 K CB 0.000 32.508 32.500 0.014 0.000 1.064 98 K HN 0.000 8.302 8.250 0.087 0.000 0.543