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 1jgn_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPLGSPLTAS MLASAPPQEQ KQMLGERLFP LIQAMHPTLA GKITGMLLEI DATA SEQUENCE DNSELLHMLE SPESLRSKVD EAVAVLQAHQ AKEAAQKAVN SATGVPTV 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 3.948 3.960 -0.020 0.000 0.244 1 G C 0.000 174.885 174.900 -0.024 0.000 0.946 1 G CA 0.000 45.086 45.100 -0.024 0.000 0.502 2 P HA 0.153 4.563 4.420 -0.017 0.000 0.227 2 P C 0.687 177.972 177.300 -0.026 0.000 1.161 2 P CA 0.347 63.435 63.100 -0.020 0.000 0.788 2 P CB 0.240 31.930 31.700 -0.016 0.000 0.822 3 L N 0.478 121.681 121.223 -0.034 0.000 2.955 3 L HA 0.105 4.424 4.340 -0.036 0.000 0.238 3 L C 0.126 176.962 176.870 -0.057 0.000 1.359 3 L CA -0.273 54.542 54.840 -0.042 0.000 1.214 3 L CB -1.719 40.315 42.059 -0.043 0.000 1.600 3 L HN -0.198 7.973 8.230 -0.033 0.039 0.442 4 G N -2.628 106.141 108.800 -0.051 0.000 2.985 4 G HA2 0.050 3.955 3.960 -0.092 0.000 0.209 4 G HA3 0.050 3.980 3.960 -0.050 0.000 0.209 4 G C -0.260 174.605 174.900 -0.059 0.000 1.165 4 G CA 0.038 45.099 45.100 -0.064 0.000 0.776 4 G HN -0.581 7.578 8.290 -0.039 0.107 0.541 5 S N 0.322 115.993 115.700 -0.048 0.000 2.362 5 S HA 0.123 4.574 4.470 -0.031 0.000 0.221 5 S C -0.386 174.182 174.600 -0.052 0.000 1.032 5 S CA 1.532 59.709 58.200 -0.039 0.000 0.973 5 S CB -0.419 62.763 63.200 -0.029 0.000 0.849 5 S HN 0.182 8.382 8.310 -0.045 0.083 0.465 6 P HA 0.029 4.412 4.420 -0.061 0.000 0.317 6 P C -1.416 175.823 177.300 -0.102 0.000 1.316 6 P CA -0.168 62.889 63.100 -0.071 0.000 0.744 6 P CB 0.419 32.081 31.700 -0.065 0.000 1.521 7 L N -4.938 116.220 121.223 -0.109 0.000 2.569 7 L HA 0.159 4.404 4.340 -0.159 0.000 0.247 7 L C 1.206 177.963 176.870 -0.188 0.000 1.135 7 L CA -0.363 54.391 54.840 -0.142 0.000 0.812 7 L CB 0.232 42.225 42.059 -0.109 0.000 1.431 7 L HN -0.441 7.736 8.230 -0.089 0.000 0.499 8 T N -0.093 114.318 114.554 -0.239 0.000 3.035 8 T HA -0.142 4.030 4.350 -0.297 0.000 0.259 8 T C 1.506 176.126 174.700 -0.133 0.000 1.078 8 T CA 1.889 63.823 62.100 -0.276 0.000 1.132 8 T CB 0.166 68.767 68.868 -0.446 0.000 0.900 8 T HN -0.024 8.371 8.240 -0.211 -0.283 0.480 9 A N 1.092 123.862 122.820 -0.083 0.000 1.940 9 A HA -0.272 4.029 4.320 -0.031 0.000 0.219 9 A C 1.495 179.050 177.584 -0.050 0.000 1.176 9 A CA 3.362 55.372 52.037 -0.045 0.000 0.631 9 A CB -1.209 17.775 19.000 -0.027 0.000 0.814 9 A HN -0.468 7.631 8.150 -0.084 0.000 0.446 10 S N -2.219 113.443 115.700 -0.063 0.000 2.383 10 S HA -0.240 4.205 4.470 -0.042 0.000 0.227 10 S C 1.993 176.557 174.600 -0.059 0.000 1.026 10 S CA 2.824 60.990 58.200 -0.056 0.000 0.981 10 S CB -0.512 62.653 63.200 -0.059 0.000 0.818 10 S HN -0.085 8.167 8.310 -0.077 0.012 0.472 11 M N 1.173 120.724 119.600 -0.082 0.000 2.159 11 M HA -0.275 4.164 4.480 -0.069 0.000 0.263 11 M C 1.520 177.786 176.300 -0.057 0.000 1.063 11 M CA 3.328 58.580 55.300 -0.080 0.000 1.110 11 M CB -0.037 32.492 32.600 -0.118 0.000 1.374 11 M HN -0.804 7.304 8.290 -0.103 0.120 0.411 12 L N -4.108 117.084 121.223 -0.052 0.000 2.013 12 L HA -0.355 3.968 4.340 -0.028 0.000 0.212 12 L C 3.020 179.876 176.870 -0.024 0.000 1.073 12 L CA 2.689 57.510 54.840 -0.031 0.000 0.753 12 L CB -0.674 41.372 42.059 -0.022 0.000 0.890 12 L HN -0.131 7.965 8.230 -0.061 0.098 0.432 13 A N -3.125 119.679 122.820 -0.026 0.000 1.969 13 A HA -0.200 4.110 4.320 -0.016 0.000 0.218 13 A C 0.728 178.300 177.584 -0.021 0.000 1.169 13 A CA 2.061 54.086 52.037 -0.020 0.000 0.635 13 A CB -0.164 18.824 19.000 -0.020 0.000 0.810 13 A HN -0.606 7.526 8.150 -0.030 0.000 0.445 14 S N -2.948 112.735 115.700 -0.028 0.000 2.582 14 S HA 0.000 4.457 4.470 -0.022 0.000 0.234 14 S C -0.768 173.816 174.600 -0.027 0.000 0.961 14 S CA -0.110 58.074 58.200 -0.027 0.000 0.953 14 S CB 0.739 63.919 63.200 -0.032 0.000 0.800 14 S HN -0.532 7.622 8.310 -0.034 0.136 0.471 15 A N 1.583 124.389 122.820 -0.025 0.000 2.385 15 A HA 0.351 4.658 4.320 -0.021 0.000 0.290 15 A C -3.206 174.370 177.584 -0.015 0.000 1.094 15 A CA -2.287 49.737 52.037 -0.022 0.000 0.729 15 A CB 1.291 20.273 19.000 -0.029 0.000 1.194 15 A HN -0.690 7.259 8.150 -0.024 0.187 0.442 16 P HA 0.065 4.481 4.420 -0.007 0.000 0.271 16 P C -0.855 176.442 177.300 -0.005 0.000 1.233 16 P CA -0.918 62.178 63.100 -0.007 0.000 0.795 16 P CB -0.409 31.288 31.700 -0.006 0.000 0.936 17 P HA -0.245 4.176 4.420 0.002 0.000 0.218 17 P C 1.316 178.617 177.300 0.002 0.000 1.148 17 P CA 2.433 65.533 63.100 0.001 0.000 0.822 17 P CB 0.106 31.807 31.700 0.002 0.000 0.784 18 Q N -4.024 115.777 119.800 0.001 0.000 2.436 18 Q HA -0.151 4.192 4.340 0.004 0.000 0.209 18 Q C 1.904 177.905 176.000 0.002 0.000 0.965 18 Q CA 2.277 58.081 55.803 0.002 0.000 0.910 18 Q CB -1.063 27.676 28.738 0.001 0.000 0.980 18 Q HN 0.374 8.621 8.270 -0.000 0.022 0.491 19 E N -0.533 119.666 120.200 -0.001 0.000 2.445 19 E HA -0.095 4.254 4.350 -0.002 0.000 0.189 19 E C 0.363 176.963 176.600 0.001 0.000 1.069 19 E CA -0.416 55.983 56.400 -0.003 0.000 0.871 19 E CB -1.038 28.656 29.700 -0.010 0.000 0.991 19 E HN -0.142 8.014 8.360 -0.002 0.202 0.481 20 Q N -1.127 118.676 119.800 0.006 0.000 1.985 20 Q HA -0.467 3.881 4.340 0.013 0.000 0.207 20 Q C 1.530 177.542 176.000 0.020 0.000 0.996 20 Q CA 3.168 58.979 55.803 0.013 0.000 0.851 20 Q CB -0.594 28.153 28.738 0.015 0.000 0.921 20 Q HN -0.588 7.571 8.270 0.006 0.114 0.418 21 K N -3.735 116.676 120.400 0.019 0.000 2.360 21 K HA -0.311 4.027 4.320 0.030 0.000 0.201 21 K C 2.061 178.676 176.600 0.026 0.000 1.046 21 K CA 2.213 58.515 56.287 0.024 0.000 0.940 21 K CB -1.050 31.462 32.500 0.018 0.000 0.748 21 K HN 0.250 8.509 8.250 0.015 0.000 0.465 22 Q N -0.168 119.641 119.800 0.015 0.000 1.864 22 Q HA -0.216 4.131 4.340 0.012 0.000 0.219 22 Q C 0.842 176.845 176.000 0.006 0.000 0.975 22 Q CA 2.233 58.041 55.803 0.007 0.000 0.862 22 Q CB 0.228 28.962 28.738 -0.007 0.000 0.913 22 Q HN -0.552 7.539 8.270 0.011 0.185 0.431 23 M N -3.355 116.234 119.600 -0.018 0.000 2.637 23 M HA -0.109 4.306 4.480 -0.108 0.000 0.269 23 M C 1.679 177.984 176.300 0.008 0.000 1.154 23 M CA 1.774 57.038 55.300 -0.058 0.000 1.071 23 M CB -0.129 32.422 32.600 -0.082 0.000 1.132 23 M HN -0.698 7.582 8.290 -0.018 0.000 0.512 24 L N -2.494 118.745 121.223 0.026 0.000 2.642 24 L HA -0.125 4.322 4.340 0.178 0.000 0.236 24 L C 0.684 177.627 176.870 0.121 0.000 1.169 24 L CA 0.606 55.508 54.840 0.102 0.000 0.851 24 L CB -0.855 41.241 42.059 0.062 0.000 0.968 24 L HN -0.258 7.970 8.230 -0.003 0.000 0.453 25 G N -1.005 107.852 108.800 0.095 0.000 2.602 25 G HA2 -0.631 3.373 3.960 0.063 0.000 0.310 25 G HA3 -0.631 3.381 3.960 0.086 0.000 0.310 25 G C -0.143 174.787 174.900 0.050 0.000 1.183 25 G CA 1.242 46.387 45.100 0.075 0.000 0.979 25 G HN -0.269 7.963 8.290 0.073 0.102 0.545 26 E N 3.342 123.569 120.200 0.045 0.000 2.011 26 E HA -0.162 4.206 4.350 0.031 0.000 0.191 26 E C 0.106 176.729 176.600 0.039 0.000 0.980 26 E CA 1.897 58.318 56.400 0.035 0.000 0.814 26 E CB 0.554 30.270 29.700 0.028 0.000 0.775 26 E HN 0.072 8.461 8.360 0.047 0.000 0.454 27 R N -5.901 114.625 120.500 0.044 0.000 2.395 27 R HA 0.073 4.444 4.340 0.052 0.000 0.280 27 R C 0.574 176.908 176.300 0.056 0.000 0.742 27 R CA -0.536 55.592 56.100 0.047 0.000 0.969 27 R CB -0.514 29.806 30.300 0.033 0.000 1.679 27 R HN -0.291 8.003 8.270 0.041 0.000 0.480 28 L N 0.578 121.836 121.223 0.057 0.000 1.932 28 L HA -0.408 3.940 4.340 0.013 0.000 0.217 28 L C 1.053 177.968 176.870 0.076 0.000 1.077 28 L CA 4.821 59.682 54.840 0.036 0.000 0.765 28 L CB -0.191 41.868 42.059 0.001 0.000 0.888 28 L HN -0.380 7.882 8.230 0.053 0.000 0.433 29 F N -0.813 119.135 119.950 -0.004 0.000 2.079 29 F HA -0.327 4.201 4.527 0.001 0.000 0.296 29 F C -0.893 174.908 175.800 0.001 0.000 1.084 29 F CA 4.812 62.811 58.000 -0.001 0.000 1.236 29 F CB -3.076 35.921 39.000 -0.005 0.000 0.984 29 F HN -0.601 7.822 8.300 0.205 0.000 0.488 30 P HA -0.254 4.244 4.420 0.131 0.000 0.215 30 P C 1.202 178.561 177.300 0.098 0.000 1.153 30 P CA 2.835 66.016 63.100 0.134 0.000 0.853 30 P CB -0.381 31.366 31.700 0.078 0.000 0.788 31 L N -4.419 116.846 121.223 0.071 0.000 2.072 31 L HA -0.225 4.137 4.340 0.036 0.000 0.205 31 L C 2.237 179.130 176.870 0.038 0.000 1.079 31 L CA 3.105 57.969 54.840 0.039 0.000 0.752 31 L CB -0.445 41.623 42.059 0.015 0.000 0.906 31 L HN -0.536 7.737 8.230 0.072 0.000 0.436 32 I N -3.846 116.741 120.570 0.028 0.000 3.111 32 I HA -0.472 3.699 4.170 0.002 0.000 0.272 32 I C 1.424 177.585 176.117 0.074 0.000 1.268 32 I CA 2.101 63.404 61.300 0.005 0.000 1.467 32 I CB -1.144 36.805 38.000 -0.084 0.000 1.087 32 I HN -0.201 8.026 8.210 0.027 0.000 0.467 33 Q N -0.221 119.664 119.800 0.142 0.000 2.124 33 Q HA -0.379 4.117 4.340 0.261 0.000 0.202 33 Q C 2.290 178.401 176.000 0.184 0.000 0.977 33 Q CA 3.184 59.107 55.803 0.200 0.000 0.850 33 Q CB -0.568 28.280 28.738 0.184 0.000 0.901 33 Q HN 0.112 8.347 8.270 0.133 0.114 0.429 34 A N -0.424 122.471 122.820 0.124 0.000 1.969 34 A HA -0.136 4.263 4.320 0.132 0.000 0.218 34 A C 0.934 178.582 177.584 0.106 0.000 1.169 34 A CA 2.512 54.615 52.037 0.111 0.000 0.635 34 A CB -0.405 18.632 19.000 0.062 0.000 0.810 34 A HN -0.571 7.532 8.150 0.098 0.106 0.445 35 M N -3.233 116.411 119.600 0.074 0.000 2.637 35 M HA 0.105 4.582 4.480 -0.005 0.000 0.286 35 M C 0.216 176.520 176.300 0.007 0.000 1.246 35 M CA -0.959 54.351 55.300 0.017 0.000 0.978 35 M CB -1.116 31.480 32.600 -0.007 0.000 1.417 35 M HN -0.633 7.561 8.290 0.074 0.140 0.487 36 H N 2.261 121.335 119.070 0.007 0.000 2.421 36 H HA 0.048 4.624 4.556 -0.012 -0.027 0.298 36 H C -0.324 175.006 175.328 0.004 0.000 1.087 36 H CA 4.522 60.577 56.048 0.011 0.000 1.330 36 H CB -2.259 27.535 29.762 0.055 0.000 1.388 36 H HN -0.479 7.759 8.280 0.249 0.191 0.526 37 P HA -0.233 3.789 4.420 -0.664 0.000 0.219 37 P C 0.259 177.422 177.300 -0.228 0.000 1.149 37 P CA 2.391 65.173 63.100 -0.530 0.000 0.835 37 P CB -0.320 31.187 31.700 -0.323 0.000 0.778 38 T N -1.315 113.149 114.554 -0.150 0.000 2.754 38 T HA -0.129 4.179 4.350 -0.071 0.000 0.238 38 T C 0.476 175.144 174.700 -0.053 0.000 1.091 38 T CA 3.332 65.383 62.100 -0.081 0.000 1.358 38 T CB 0.627 69.455 68.868 -0.066 0.000 1.006 38 T HN -0.622 7.475 8.240 -0.156 0.050 0.411 39 L N -0.484 120.709 121.223 -0.050 0.000 2.619 39 L HA 0.228 4.569 4.340 0.002 0.000 0.311 39 L C -1.088 175.719 176.870 -0.104 0.000 1.299 39 L CA 0.156 54.971 54.840 -0.041 0.000 0.664 39 L CB -0.213 41.820 42.059 -0.043 0.000 1.017 39 L HN -0.024 8.169 8.230 -0.061 0.000 0.525 40 A N 2.391 125.151 122.820 -0.100 0.000 1.944 40 A HA -0.490 3.680 4.320 -0.250 0.000 0.222 40 A C 0.935 178.138 177.584 -0.635 0.000 1.237 40 A CA 3.843 55.712 52.037 -0.279 0.000 0.668 40 A CB -0.298 18.618 19.000 -0.139 0.000 0.830 40 A HN -0.491 7.651 8.150 -0.013 0.000 0.471 41 G N -2.148 106.365 108.800 -0.478 0.000 2.599 41 G HA2 -0.440 2.999 3.960 -0.868 0.000 0.219 41 G HA3 -0.440 3.500 3.960 -0.034 0.000 0.219 41 G C 1.494 176.195 174.900 -0.332 0.000 1.193 41 G CA 2.446 47.295 45.100 -0.419 0.000 0.778 41 G HN 0.239 8.420 8.290 -0.172 0.006 0.589 42 K N 1.882 122.155 120.400 -0.211 0.000 2.228 42 K HA -0.048 4.178 4.320 -0.157 0.000 0.202 42 K C 2.203 178.662 176.600 -0.234 0.000 1.051 42 K CA 0.598 56.767 56.287 -0.196 0.000 0.960 42 K CB -0.527 31.856 32.500 -0.194 0.000 0.743 42 K HN -0.606 7.545 8.250 -0.166 0.000 0.458 43 I N -0.665 119.755 120.570 -0.250 0.000 2.099 43 I HA -0.490 3.572 4.170 -0.181 0.000 0.239 43 I C 1.969 177.965 176.117 -0.201 0.000 1.066 43 I CA 4.275 65.449 61.300 -0.211 0.000 1.324 43 I CB -0.833 37.053 38.000 -0.191 0.000 1.037 43 I HN -0.369 7.576 8.210 -0.263 0.107 0.401 44 T N 0.215 114.601 114.554 -0.279 0.000 2.699 44 T HA -0.441 3.826 4.350 -0.137 0.000 0.268 44 T C 1.209 175.842 174.700 -0.111 0.000 1.036 44 T CA 3.626 65.609 62.100 -0.195 0.000 1.147 44 T CB -0.241 68.474 68.868 -0.256 0.000 0.862 44 T HN -0.254 7.735 8.240 -0.419 0.000 0.446 45 G N -0.902 107.824 108.800 -0.123 0.000 2.587 45 G HA2 -0.348 3.592 3.960 -0.034 0.000 0.217 45 G HA3 -0.348 3.563 3.960 -0.083 0.000 0.217 45 G C 2.157 177.018 174.900 -0.065 0.000 1.240 45 G CA 1.600 46.656 45.100 -0.073 0.000 0.794 45 G HN -0.772 7.328 8.290 -0.180 0.082 0.580 46 M N 2.010 121.555 119.600 -0.093 0.000 2.080 46 M HA -0.308 4.143 4.480 -0.049 0.000 0.260 46 M C 2.327 178.599 176.300 -0.046 0.000 1.068 46 M CA 3.604 58.863 55.300 -0.068 0.000 1.109 46 M CB -0.566 31.980 32.600 -0.089 0.000 1.342 46 M HN -0.697 7.514 8.290 -0.132 0.000 0.405 47 L N -3.867 117.323 121.223 -0.056 0.000 2.650 47 L HA 0.038 4.361 4.340 -0.028 0.000 0.235 47 L C 1.784 178.639 176.870 -0.025 0.000 1.149 47 L CA -0.222 54.595 54.840 -0.038 0.000 0.887 47 L CB -2.734 39.298 42.059 -0.045 0.000 1.021 47 L HN -0.314 7.870 8.230 -0.078 0.000 0.441 48 L N -0.163 121.046 121.223 -0.023 0.000 2.275 48 L HA -0.174 4.165 4.340 -0.002 0.000 0.215 48 L C 1.137 178.008 176.870 0.001 0.000 1.119 48 L CA 1.701 56.538 54.840 -0.006 0.000 0.790 48 L CB -0.609 41.450 42.059 -0.000 0.000 0.919 48 L HN -0.215 7.766 8.230 -0.033 0.229 0.443 49 E N -3.139 117.059 120.200 -0.003 0.000 2.405 49 E HA -0.140 4.213 4.350 0.005 0.000 0.194 49 E C -0.182 176.420 176.600 0.004 0.000 1.149 49 E CA 0.550 56.951 56.400 0.002 0.000 0.933 49 E CB -0.520 29.181 29.700 0.001 0.000 1.028 49 E HN -0.650 7.667 8.360 -0.008 0.039 0.487 50 I N -0.641 119.932 120.570 0.004 0.000 3.021 50 I HA -0.028 4.146 4.170 0.007 0.000 0.303 50 I C -0.282 175.843 176.117 0.013 0.000 1.044 50 I CA -0.584 60.721 61.300 0.008 0.000 1.266 50 I CB 1.673 39.677 38.000 0.006 0.000 1.447 50 I HN -0.819 7.239 8.210 0.003 0.153 0.593 51 D N 2.745 123.156 120.400 0.017 0.000 2.357 51 D HA 0.077 4.727 4.640 0.016 0.000 0.242 51 D C -0.351 175.963 176.300 0.024 0.000 1.153 51 D CA 0.381 54.393 54.000 0.020 0.000 0.918 51 D CB 1.273 42.087 40.800 0.024 0.000 1.181 51 D HN 0.034 8.415 8.370 0.018 0.000 0.435 52 N N 0.310 119.023 118.700 0.022 0.000 2.395 52 N HA -0.129 4.627 4.740 0.025 0.000 0.175 52 N C 1.432 176.959 175.510 0.028 0.000 1.029 52 N CA 2.382 55.446 53.050 0.023 0.000 0.897 52 N CB 0.371 38.869 38.487 0.018 0.000 0.991 52 N HN 0.212 8.603 8.380 0.018 0.000 0.441 53 S N -0.212 115.504 115.700 0.027 0.000 2.406 53 S HA -0.123 4.362 4.470 0.025 0.000 0.228 53 S C 1.598 176.231 174.600 0.055 0.000 1.020 53 S CA 2.518 60.735 58.200 0.028 0.000 0.965 53 S CB -0.316 62.892 63.200 0.013 0.000 0.798 53 S HN 0.008 8.332 8.310 0.023 0.000 0.488 54 E N -0.330 119.908 120.200 0.063 0.000 2.230 54 E HA -0.110 4.338 4.350 0.163 0.000 0.192 54 E C 1.913 178.566 176.600 0.088 0.000 0.987 54 E CA 2.314 58.775 56.400 0.102 0.000 0.841 54 E CB -0.371 29.374 29.700 0.075 0.000 0.783 54 E HN 0.341 8.708 8.360 0.046 0.021 0.481 55 L N -0.778 120.479 121.223 0.057 0.000 2.012 55 L HA -0.223 4.136 4.340 0.032 0.000 0.210 55 L C 1.572 178.472 176.870 0.049 0.000 1.073 55 L CA 3.470 58.335 54.840 0.042 0.000 0.748 55 L CB -0.951 41.128 42.059 0.034 0.000 0.891 55 L HN -0.735 7.395 8.230 0.049 0.130 0.431 56 L N -1.993 119.267 121.223 0.063 0.000 2.046 56 L HA -0.353 4.016 4.340 0.049 0.000 0.208 56 L C 2.119 179.054 176.870 0.108 0.000 1.077 56 L CA 3.108 57.988 54.840 0.067 0.000 0.747 56 L CB -1.300 40.793 42.059 0.057 0.000 0.896 56 L HN -0.770 7.496 8.230 0.059 0.000 0.432 57 H N -0.254 118.820 119.070 0.006 0.000 2.421 57 H HA -0.183 4.620 4.556 0.005 -0.243 0.298 57 H C 2.087 177.418 175.328 0.006 0.000 1.087 57 H CA 2.550 58.601 56.048 0.005 0.000 1.330 57 H CB -0.163 29.601 29.762 0.004 0.000 1.388 57 H HN -0.763 7.562 8.280 0.193 0.071 0.526 58 M N -1.533 118.036 119.600 -0.052 0.000 2.099 58 M HA -0.265 4.086 4.480 -0.217 0.000 0.262 58 M C 2.666 178.920 176.300 -0.076 0.000 1.067 58 M CA 0.803 56.035 55.300 -0.113 0.000 1.124 58 M CB -1.382 31.190 32.600 -0.046 0.000 1.353 58 M HN 0.001 8.185 8.290 0.038 0.128 0.410 59 L N -3.608 117.603 121.223 -0.021 0.000 2.362 59 L HA -0.208 4.125 4.340 -0.010 0.000 0.219 59 L C 0.896 177.762 176.870 -0.006 0.000 1.134 59 L CA 1.676 56.512 54.840 -0.006 0.000 0.807 59 L CB -1.083 40.984 42.059 0.013 0.000 0.927 59 L HN -0.576 7.655 8.230 0.001 0.000 0.447 60 E N -4.002 116.196 120.200 -0.004 0.000 2.476 60 E HA 0.027 4.388 4.350 0.018 0.000 0.199 60 E C -0.047 176.538 176.600 -0.025 0.000 1.021 60 E CA -0.024 56.388 56.400 0.019 0.000 0.907 60 E CB 0.991 30.748 29.700 0.094 0.000 0.974 60 E HN -0.713 7.473 8.360 -0.006 0.171 0.489 61 S N 1.032 116.659 115.700 -0.122 0.000 2.399 61 S HA 0.502 4.920 4.470 -0.087 0.000 0.215 61 S C -1.282 173.250 174.600 -0.113 0.000 1.456 61 S CA -3.851 54.253 58.200 -0.161 0.000 1.199 61 S CB 1.051 64.015 63.200 -0.394 0.000 1.063 61 S HN -0.589 7.450 8.310 -0.138 0.189 0.476 62 P HA -0.134 4.263 4.420 -0.039 0.000 0.218 62 P C 1.202 178.477 177.300 -0.042 0.000 1.149 62 P CA 1.925 65.000 63.100 -0.041 0.000 0.817 62 P CB 0.454 32.140 31.700 -0.022 0.000 0.785 63 E N -2.139 118.034 120.200 -0.044 0.000 2.051 63 E HA -0.145 4.189 4.350 -0.028 0.000 0.189 63 E C 2.099 178.671 176.600 -0.048 0.000 0.979 63 E CA 3.069 59.448 56.400 -0.036 0.000 0.803 63 E CB -0.731 28.955 29.700 -0.024 0.000 0.761 63 E HN 0.471 8.782 8.360 -0.045 0.022 0.451 64 S N 0.123 115.778 115.700 -0.076 0.000 2.402 64 S HA -0.169 4.269 4.470 -0.052 0.000 0.229 64 S C 2.108 176.654 174.600 -0.090 0.000 1.021 64 S CA 2.556 60.704 58.200 -0.087 0.000 0.974 64 S CB -0.140 62.974 63.200 -0.144 0.000 0.800 64 S HN -0.549 7.707 8.310 -0.090 0.000 0.484 65 L N 2.856 124.017 121.223 -0.103 0.000 1.982 65 L HA -0.191 4.101 4.340 -0.080 0.000 0.206 65 L C 0.768 177.610 176.870 -0.048 0.000 1.078 65 L CA 2.921 57.713 54.840 -0.079 0.000 0.749 65 L CB -0.360 41.652 42.059 -0.078 0.000 0.894 65 L HN 0.387 8.426 8.230 -0.116 0.121 0.436 66 R N -1.690 118.786 120.500 -0.039 0.000 2.185 66 R HA -0.433 3.893 4.340 -0.024 0.000 0.247 66 R C 2.524 178.809 176.300 -0.026 0.000 1.159 66 R CA 3.347 59.431 56.100 -0.027 0.000 0.988 66 R CB -0.655 29.632 30.300 -0.022 0.000 0.871 66 R HN -0.518 7.726 8.270 -0.043 0.000 0.458 67 S N -1.303 114.380 115.700 -0.028 0.000 2.368 67 S HA -0.237 4.221 4.470 -0.019 0.000 0.224 67 S C 1.501 176.088 174.600 -0.022 0.000 1.029 67 S CA 3.748 61.934 58.200 -0.023 0.000 0.988 67 S CB -0.212 62.975 63.200 -0.022 0.000 0.838 67 S HN -0.471 7.784 8.310 -0.034 0.034 0.462 68 K N 1.685 122.070 120.400 -0.026 0.000 1.984 68 K HA -0.307 4.003 4.320 -0.018 0.000 0.209 68 K C 2.326 178.911 176.600 -0.024 0.000 1.046 68 K CA 3.303 59.576 56.287 -0.022 0.000 0.934 68 K CB 0.043 32.528 32.500 -0.024 0.000 0.717 68 K HN -0.425 7.712 8.250 -0.032 0.094 0.438 69 V N -0.498 119.399 119.914 -0.028 0.000 2.913 69 V HA -0.487 3.612 4.120 -0.036 0.000 0.260 69 V C 1.063 177.139 176.094 -0.030 0.000 1.098 69 V CA 3.534 65.815 62.300 -0.032 0.000 1.121 69 V CB -0.476 31.328 31.823 -0.031 0.000 0.714 69 V HN -0.194 7.979 8.190 -0.029 0.000 0.487 70 D N 0.825 121.210 120.400 -0.025 0.000 2.104 70 D HA -0.367 4.259 4.640 -0.023 0.000 0.194 70 D C 1.770 178.056 176.300 -0.022 0.000 0.994 70 D CA 3.674 57.660 54.000 -0.023 0.000 0.830 70 D CB -0.008 40.781 40.800 -0.019 0.000 0.959 70 D HN -0.057 8.063 8.370 -0.024 0.236 0.452 71 E N -0.590 119.598 120.200 -0.020 0.000 2.150 71 E HA -0.291 4.050 4.350 -0.015 0.000 0.193 71 E C 1.765 178.351 176.600 -0.023 0.000 0.985 71 E CA 2.448 58.838 56.400 -0.018 0.000 0.814 71 E CB -0.126 29.565 29.700 -0.014 0.000 0.752 71 E HN -0.636 7.713 8.360 -0.020 0.000 0.466 72 A N 0.155 122.956 122.820 -0.031 0.000 1.908 72 A HA -0.338 3.957 4.320 -0.042 0.000 0.218 72 A C 2.035 179.590 177.584 -0.049 0.000 1.181 72 A CA 3.223 55.233 52.037 -0.044 0.000 0.627 72 A CB -0.680 18.288 19.000 -0.054 0.000 0.818 72 A HN -0.609 7.404 8.150 -0.030 0.119 0.445 73 V N -2.279 117.609 119.914 -0.044 0.000 2.490 73 V HA -0.476 3.612 4.120 -0.054 0.000 0.250 73 V C 1.845 177.921 176.094 -0.030 0.000 1.061 73 V CA 4.000 66.275 62.300 -0.043 0.000 1.064 73 V CB -0.660 31.140 31.823 -0.038 0.000 0.670 73 V HN 0.195 8.361 8.190 -0.039 0.000 0.461 74 A N -1.052 121.754 122.820 -0.022 0.000 1.929 74 A HA -0.110 4.204 4.320 -0.010 0.000 0.216 74 A C 1.941 179.524 177.584 -0.002 0.000 1.176 74 A CA 2.960 54.990 52.037 -0.011 0.000 0.628 74 A CB -0.766 18.229 19.000 -0.009 0.000 0.816 74 A HN -0.773 7.227 8.150 -0.024 0.135 0.444 75 V N -2.739 117.171 119.914 -0.007 0.000 2.568 75 V HA -0.446 3.687 4.120 0.022 0.000 0.253 75 V C 1.576 177.688 176.094 0.030 0.000 1.072 75 V CA 3.720 66.024 62.300 0.007 0.000 1.084 75 V CB -0.157 31.658 31.823 -0.013 0.000 0.676 75 V HN -0.238 7.844 8.190 -0.018 0.097 0.469 76 L N -0.647 120.575 121.223 -0.001 0.000 2.023 76 L HA -0.278 4.073 4.340 0.019 0.000 0.205 76 L C 2.370 179.277 176.870 0.061 0.000 1.073 76 L CA 2.975 57.824 54.840 0.015 0.000 0.745 76 L CB -1.393 40.647 42.059 -0.033 0.000 0.900 76 L HN -0.779 7.311 8.230 -0.022 0.126 0.435 77 Q N -1.854 117.961 119.800 0.026 0.000 2.152 77 Q HA -0.378 3.974 4.340 0.020 0.000 0.206 77 Q C 2.419 178.438 176.000 0.031 0.000 0.985 77 Q CA 2.833 58.649 55.803 0.021 0.000 0.863 77 Q CB -0.508 28.233 28.738 0.005 0.000 0.904 77 Q HN -0.605 7.669 8.270 0.007 0.000 0.422 78 A N -2.840 120.004 122.820 0.040 0.000 2.021 78 A HA -0.120 4.209 4.320 0.015 0.000 0.216 78 A C 1.299 178.912 177.584 0.047 0.000 1.163 78 A CA 2.471 54.528 52.037 0.033 0.000 0.676 78 A CB -0.499 18.518 19.000 0.028 0.000 0.818 78 A HN -0.216 7.940 8.150 0.040 0.018 0.453 79 H N -0.591 118.470 119.070 -0.015 0.000 2.321 79 H HA -0.260 4.289 4.556 -0.012 0.000 0.300 79 H C 2.033 177.354 175.328 -0.011 0.000 1.087 79 H CA 3.781 59.820 56.048 -0.014 0.000 1.319 79 H CB 0.158 29.910 29.762 -0.017 0.000 1.379 79 H HN -0.777 7.444 8.280 0.167 0.159 0.501 80 Q N -3.654 116.180 119.800 0.056 0.000 2.432 80 Q HA -0.096 4.219 4.340 -0.041 0.000 0.205 80 Q C 1.495 177.479 176.000 -0.027 0.000 0.945 80 Q CA 2.054 57.858 55.803 0.002 0.000 0.924 80 Q CB 0.447 29.212 28.738 0.044 0.000 1.016 80 Q HN -0.292 8.050 8.270 0.121 0.000 0.503 81 A N 1.291 124.098 122.820 -0.021 0.000 1.855 81 A HA -0.155 4.155 4.320 -0.017 0.000 0.213 81 A C 1.490 179.051 177.584 -0.039 0.000 1.195 81 A CA 3.019 55.043 52.037 -0.022 0.000 0.610 81 A CB -0.436 18.558 19.000 -0.010 0.000 0.837 81 A HN -0.469 7.505 8.150 -0.005 0.172 0.444 82 K N -3.607 116.760 120.400 -0.055 0.000 2.486 82 K HA -0.219 4.075 4.320 -0.044 0.000 0.194 82 K C 0.883 177.431 176.600 -0.086 0.000 1.033 82 K CA 2.236 58.486 56.287 -0.062 0.000 1.004 82 K CB -0.096 32.369 32.500 -0.058 0.000 0.798 82 K HN -0.276 7.941 8.250 -0.054 0.000 0.495 83 E N -1.942 118.189 120.200 -0.116 0.000 2.166 83 E HA -0.094 4.296 4.350 -0.124 -0.114 0.192 83 E C 1.567 178.125 176.600 -0.071 0.000 0.967 83 E CA 1.947 58.272 56.400 -0.125 0.000 0.840 83 E CB 0.426 30.010 29.700 -0.193 0.000 0.795 83 E HN -0.471 7.750 8.360 -0.115 0.070 0.470 84 A N -1.098 121.690 122.820 -0.053 0.000 2.016 84 A HA -0.018 4.284 4.320 -0.030 0.000 0.217 84 A C 0.823 178.391 177.584 -0.027 0.000 1.162 84 A CA 1.995 54.012 52.037 -0.033 0.000 0.662 84 A CB -0.073 18.913 19.000 -0.023 0.000 0.812 84 A HN -0.697 7.419 8.150 -0.057 0.000 0.450 85 A N -4.061 118.741 122.820 -0.030 0.000 2.416 85 A HA -0.052 4.256 4.320 -0.019 0.000 0.252 85 A C 0.122 177.691 177.584 -0.025 0.000 1.353 85 A CA -0.346 51.676 52.037 -0.024 0.000 0.996 85 A CB -1.552 17.435 19.000 -0.022 0.000 0.961 85 A HN -0.451 7.652 8.150 -0.037 0.025 0.523 86 Q N -0.793 118.991 119.800 -0.027 0.000 1.940 86 Q HA -0.235 4.089 4.340 -0.026 0.000 0.200 86 Q C 1.546 177.535 176.000 -0.018 0.000 0.977 86 Q CA 2.226 58.014 55.803 -0.025 0.000 0.841 86 Q CB 0.193 28.913 28.738 -0.029 0.000 0.901 86 Q HN -0.221 7.902 8.270 -0.029 0.130 0.446 87 K N -2.597 117.793 120.400 -0.016 0.000 2.356 87 K HA 0.072 4.385 4.320 -0.011 0.000 0.195 87 K C 0.682 177.276 176.600 -0.010 0.000 1.037 87 K CA 0.169 56.449 56.287 -0.012 0.000 1.014 87 K CB 0.342 32.836 32.500 -0.010 0.000 0.815 87 K HN 0.101 8.340 8.250 -0.017 0.000 0.507 88 A N 1.530 124.343 122.820 -0.012 0.000 3.117 88 A HA 0.073 4.388 4.320 -0.008 0.000 0.255 88 A C -1.583 175.995 177.584 -0.010 0.000 1.583 88 A CA -0.636 51.395 52.037 -0.010 0.000 1.234 88 A CB -1.169 17.825 19.000 -0.010 0.000 1.076 88 A HN -0.021 8.083 8.150 -0.014 0.037 0.653 89 V N -0.549 119.359 119.914 -0.009 0.000 2.350 89 V HA 0.116 4.230 4.120 -0.009 0.000 0.276 89 V C -0.810 175.280 176.094 -0.007 0.000 1.028 89 V CA -0.679 61.615 62.300 -0.009 0.000 0.860 89 V CB 0.601 32.418 31.823 -0.009 0.000 0.990 89 V HN -0.586 7.511 8.190 -0.009 0.087 0.453 90 N N 6.784 125.480 118.700 -0.006 0.000 2.482 90 N HA -0.001 4.736 4.740 -0.005 0.000 0.179 90 N C -0.060 175.447 175.510 -0.005 0.000 1.039 90 N CA 0.273 53.320 53.050 -0.005 0.000 0.884 90 N CB 0.571 39.055 38.487 -0.005 0.000 1.113 90 N HN 0.534 8.910 8.380 -0.007 0.000 0.440 91 S N 1.166 116.863 115.700 -0.005 0.000 2.593 91 S HA 0.022 4.490 4.470 -0.004 0.000 0.269 91 S C -0.207 174.390 174.600 -0.005 0.000 1.334 91 S CA -0.169 58.028 58.200 -0.005 0.000 1.015 91 S CB 1.120 64.317 63.200 -0.005 0.000 0.912 91 S HN -0.489 7.818 8.310 -0.006 0.000 0.541 92 A N 3.361 126.178 122.820 -0.004 0.000 2.327 92 A HA 0.108 4.425 4.320 -0.004 0.000 0.255 92 A C -0.486 177.095 177.584 -0.005 0.000 1.099 92 A CA 0.146 52.181 52.037 -0.004 0.000 0.801 92 A CB -0.043 18.955 19.000 -0.004 0.000 1.062 92 A HN 0.227 8.374 8.150 -0.004 0.000 0.496 93 T N -0.795 113.756 114.554 -0.005 0.000 2.852 93 T HA 0.010 4.356 4.350 -0.005 0.000 0.281 93 T C 0.492 175.190 174.700 -0.004 0.000 0.993 93 T CA -1.004 61.093 62.100 -0.005 0.000 0.933 93 T CB 0.938 69.803 68.868 -0.005 0.000 1.187 93 T HN -0.256 7.981 8.240 -0.004 0.000 0.559 94 G N -0.804 107.993 108.800 -0.004 0.000 2.467 94 G HA2 0.118 4.076 3.960 -0.004 0.000 0.257 94 G HA3 0.118 4.076 3.960 -0.004 0.000 0.257 94 G C -0.895 174.003 174.900 -0.003 0.000 1.227 94 G CA -0.683 44.415 45.100 -0.004 0.000 0.835 94 G HN 0.134 8.421 8.290 -0.005 0.000 0.556 95 V N 0.244 120.156 119.914 -0.003 0.000 2.644 95 V HA 0.414 4.533 4.120 -0.003 0.000 0.295 95 V C -0.913 175.180 176.094 -0.002 0.000 1.053 95 V CA -3.365 58.934 62.300 -0.003 0.000 0.987 95 V CB 0.940 32.762 31.823 -0.002 0.000 1.006 95 V HN -0.166 8.023 8.190 -0.003 0.000 0.472 96 P HA 0.116 4.534 4.420 -0.002 0.000 0.226 96 P C -1.432 175.867 177.300 -0.002 0.000 1.783 96 P CA -0.860 62.239 63.100 -0.002 0.000 0.980 96 P CB -1.827 29.872 31.700 -0.002 0.000 1.967 97 T N 1.773 116.326 114.554 -0.002 0.000 2.739 97 T HA 0.070 4.419 4.350 -0.002 0.000 0.298 97 T C -0.734 173.965 174.700 -0.001 0.000 0.929 97 T CA -0.312 61.787 62.100 -0.002 0.000 1.014 97 T CB 0.003 68.870 68.868 -0.002 0.000 0.914 97 T HN -0.239 7.928 8.240 -0.002 0.072 0.509 98 V N 0.000 119.913 119.914 -0.001 0.000 2.409 98 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 98 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 98 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 98 V HN 0.000 8.189 8.190 -0.001 0.000 0.556